| 27 |
26 |
1.00 |
CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
|
|
|
|
| 108 |
107 |
1.00 |
CCCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 109 |
108 |
1.00 |
CCCCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 110 |
109 |
1.00 |
CCCCCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 111 |
110 |
1.00 |
CCCCCCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 112 |
111 |
1.00 |
CCCCCCCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 113 |
112 |
1.00 |
CCCCCCCCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 114 |
113 |
1.00 |
CCCCCCCCCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 115 |
114 |
1.00 |
CCCCCCCCCCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 410 |
99 |
1.00 |
NC(=O)c1ccccc1 |
|
|
|
|
| 459 |
458 |
1.00 |
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 |
|
|
|
|
| 555 |
422 |
1.00 |
CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1 |
|
|
|
|
| 645 |
348 |
1.00 |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
|
|
|
|
| 690 |
516 |
1.00 |
CC(C)NCC(O)COc1cccc2[nH]ccc12 |
|
|
|
|
| 719 |
710 |
1.00 |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 |
|
|
|
|
| 746 |
735 |
1.00 |
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O |
|
|
|
|
| 750 |
727 |
1.00 |
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC |
|
|
|
|
| 799 |
753 |
1.00 |
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 |
|
|
|
|
| 826 |
552 |
1.00 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
|
|
|
|
| 843 |
367 |
1.00 |
C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 |
|
|
|
|
| 940 |
930 |
1.00 |
CC(=O)OC1CCC2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C |
CC=O |
33:O 34:C 1 |
CC(=O)O |
6:C 35:O 1 |
| 900 |
836 |
0.99 |
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 |
C |
1:N 0:C 1 |
|
|
| 502 |
488 |
0.99 |
CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
CCCCC |
3:C 2:C 1.3:C 4:C 1 |
CCCC |
3:C 2:C 1.3:C 4:C 1 |
| 1020 |
1010 |
0.99 |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O |
C.C |
44:O 45:C 1.37:O 38:C 1 |
|
|
| 983 |
965 |
0.99 |
CC1(C)C(O)CC(O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
CC=O.CC=O |
3:O 1:C 1.35:O 36:C 1 |
|
|
| 666 |
657 |
0.99 |
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 |
C1CC1 |
3:C 2:C 1 |
C=C |
2:C 1:C 1 |
| 107 |
106 |
0.99 |
CCCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 887 |
521 |
0.99 |
CNCCCN1c2ccccc2CCc2ccccc21 |
C |
1:N 2:C 1 |
|
|
| 106 |
105 |
0.99 |
CCCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 623 |
543 |
0.99 |
CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O |
|
|
CCC |
3:C 2:C 1 |
| 936 |
598 |
0.99 |
CN1CCc2cc3c(cc2C1C1OC(=O)c2ccccc21)OCO3 |
OCO |
15:C 23:O 1.16:C 21:O 1 |
CO.CO |
15:C 23:O 1.16:C 21:O 1 |
| 869 |
541 |
0.98 |
CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
|
|
O |
8:C 22:O 1 |
| 535 |
384 |
0.98 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
O |
6:C 20:O 1 |
|
|
| 550 |
454 |
0.98 |
NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CC |
2:N 1:C 1 |
C1CC1 |
3:N 2:C 1 |
| 721 |
677 |
0.98 |
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 |
|
|
CO |
16:C 17:C 1 |
| 838 |
367 |
0.97 |
O=C(OC1CCCCCC1)C(CO)c1ccccc1 |
CN |
2:C 1:N 1.5:C 1:N 1 |
C[N+]C |
3:C 1:N 1.6:C 1:N 1 |
| 541 |
535 |
0.97 |
CN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c1-3 |
CC |
2:C 1:C 1 |
|
|
| 981 |
940 |
0.97 |
CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C |
O |
10:C 11:O 2 |
CC(=O)O |
4:C 3:O 1 |
| 105 |
104 |
0.97 |
CCCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 1021 |
981 |
0.97 |
CC1(C)C(=O)CCC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
O |
27:C 31:O 1.28:C 31:O 1 |
CC=O |
3:O 1:C 1 |
| 588 |
371 |
0.97 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1 |
CO |
1:C 2:C 1 |
|
|
| 62 |
60 |
0.96 |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
O |
12:C 13:O 1 |
|
|
| 837 |
693 |
0.96 |
OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O |
N |
2:C 27:N 1 |
C |
1:C 0:C 1 |
| 1011 |
931 |
0.96 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C |
|
|
CC=O |
27:O 28:C 1 |
| 979 |
977 |
0.96 |
COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1 |
CO |
7:C 8:O 1 |
|
|
| 1000 |
914 |
0.96 |
CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321 |
CC(=O)O |
4:C 3:O 1 |
|
|
| 987 |
858 |
0.96 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
C |
1:O 0:C 1 |
|
|
| 383 |
355 |
0.96 |
CCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 |
CCN |
0:C 19:C 1 |
N |
18:C 19:N 1 |
| 848 |
776 |
0.95 |
Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1 |
C=CC |
3:N 2:C 1 |
|
|
| 813 |
768 |
0.95 |
CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 |
CN1CCNCC1 |
5:C 4:N 1 |
CNC |
3:C 1:N 1 |
| 862 |
384 |
0.95 |
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 |
C |
16:O 17:C 1 |
|
|
| 104 |
103 |
0.95 |
CCCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 626 |
620 |
0.95 |
CC(=O)Nc1c(C)cccc1C |
CC[N+](CC)CC |
7:C 2:N 1 |
CCNCC |
5:C 2:N 1 |
| 131 |
130 |
0.95 |
COP(=S)(OC)SCn1nnc2ccccc2c1=O |
|
|
C.C |
1:C 0:C 1.6:C 7:C 1 |
| 504 |
488 |
0.94 |
OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O |
Cl |
10:C 11:Cl 1 |
|
|
| 1010 |
920 |
0.94 |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4)C3=O |
O |
31:C 32:O 2 |
O |
31:C 32:O 1 |
| 1001 |
998 |
0.94 |
Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21 |
|
|
O |
3:C 20:O 1 |
| 660 |
354 |
0.94 |
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 |
|
|
N |
12:C 13:N 1 |
| 773 |
521 |
0.94 |
CNCCCN1c2ccccc2CCc2ccccc21 |
C.C |
3:N 5:C 1.1:C 0:C 1 |
|
|
| 103 |
102 |
0.94 |
CCCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 784 |
435 |
0.94 |
CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F |
O |
13:C 27:O 1 |
C |
1:C 0:C 1 |
| 945 |
923 |
0.94 |
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C |
|
|
CC=O |
26:O 27:C 1 |
| 982 |
965 |
0.94 |
CC |
C.CC1(C=CC=O)CCC(=O)C2(C)C1CCC1(C)C(c3ccoc3)OC(=O)C3OC312 |
1:C 2:C 1.1:C 3:C 1.1:C 30:C 1 |
C.CC1(C(O)CCO)CCC(=O)C2(C)C1CCC1(C)C(c3ccoc3)OC(=O)C3OC312 |
1:C 2:C 1.1:C 3:C 1.1:C 30:C 1 |
| 78 |
74 |
0.94 |
O=C(O)Cc1c[nH]c2c(Cl)cccc12 |
|
|
Cl |
7:C 11:Cl 1 |
| 776 |
739 |
0.93 |
Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1 |
|
|
C.C |
1:C 0:C 1.9:N 10:C 1 |
| 919 |
379 |
0.93 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
C.C |
19:O 20:C 1.1:O 0:C 1 |
|
|
| 479 |
394 |
0.93 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
Cl |
12:C 13:Cl 1 |
|
|
| 879 |
359 |
0.93 |
c1ccc(C2CN3CCSC3=N2)cc1 |
|
|
Br |
2:C 14:Br 1 |
| 677 |
449 |
0.93 |
CCCN1c2ccccc2Sc2ccc(Cl)cc21 |
OCCN1CCNCC1 |
9:C 10:N 1 |
CNC |
3:C 1:N 1 |
| 965 |
930 |
0.93 |
CC1(C)C(O)CC(O)C2(C)C1CCC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321 |
O |
5:C 6:O 2 |
CC=O.O.CC=O |
27:C 33:O 1.3:O 1:C 1.35:O 36:C 1 |
| 989 |
379 |
0.93 |
O=c1cc(-c2ccccc2)oc2cccc(O)c12 |
|
|
O.O |
2:C 19:O 1.13:C 17:O 1 |
| 870 |
767 |
0.92 |
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2 |
|
|
C=CC |
3:N 2:C 1 |
| 86 |
84 |
0.92 |
O=C(O)c1ccc(O)c(O)c1 |
O |
5:C 6:O 1 |
|
|
| 839 |
633 |
0.92 |
CC(=O)NCCc1c[nH]c2ccc(O)cc12 |
|
|
C |
15:O 16:C 1 |
| 309 |
219 |
0.92 |
CNC(=O)Oc1ccc(N(C)C)c(C)c1 |
C |
5:C 6:C 1 |
|
|
| 511 |
424 |
0.92 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 |
Cl |
20:C 23:Cl 1 |
|
|
| 460 |
368 |
0.92 |
Clc1cccc(Cl)c1NC1=NCCN1 |
|
|
N |
9:C 13:N 1 |
| 933 |
379 |
0.92 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
O.O |
5:C 6:O 1.3:C 8:O 1 |
|
|
| 953 |
635 |
0.91 |
NCCc1c[nH]c2ccc(O)cc12 |
|
|
C |
1:O 0:C 1 |
| 662 |
598 |
0.91 |
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 |
CO |
8:C 25:O 1 |
|
|
| 962 |
922 |
0.91 |
CC1(C)C=Cc2c(ccc3c(=O)c(-c4ccc(O)c(O)c4)coc23)O1 |
CC=C(C)C.O |
4:C 3:C 1.5:C 29:O 1 |
CCC(C)(C)O |
7:C 8:C 1.14:C 13:O 1 |
| 927 |
862 |
0.91 |
COc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3 |
CO.CO |
7:C 21:O 1.6:C 23:O 1 |
|
|
| 175 |
174 |
0.91 |
CC1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 |
C |
1:C 2:C 1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 860 |
680 |
0.91 |
CCCn1c(=O)c2c(ncn2C)n(C)c1=O |
CC |
2:C 1:C 1 |
CC(C)=O |
4:C 3:C 1 |
| 635 |
633 |
0.91 |
COc1ccc2[nH]cc(CCN)c2c1 |
|
|
CC=O |
3:N 1:C 1 |
| 356 |
3 |
0.91 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
|
|
C |
1:N 0:C 1 |
| 678 |
671 |
0.91 |
c1ccc(C2CCc3c(oc4ccccc34)C2)cc1 |
CCN(CC)CC1CC1.O.O.O |
8:C 9:C 1.8:C 30:O 1.17:C 18:C 1.25:C 28:O 1.15:C 28:O 1.14:C 29:O 1.11:C 10:C 1 |
CCN(CC)CC1CC1.[nH3].O.O |
14:C 29:O 1.11:C 10:C 1.17:C 18:C 1.8:C 9:C 1.8:C 30:O 1.26:C 27:N 12.3:C 27:N 12 |
| 977 |
958 |
0.91 |
COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 |
CO.CO |
16:C 20:O 1.2:C 1:O 1 |
|
|
| 23 |
22 |
0.91 |
CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
C |
1:C 0:C 1 |
|
|
| 723 |
446 |
0.90 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
|
|
O |
22:C 23:O 2 |
| 693 |
488 |
0.90 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
CCCc1ccccc1 |
9:N 1:C 1 |
C1CCCC1 |
5:N 3:C 1 |
| 316 |
250 |
0.90 |
CCNc1nc(NC(C)C)nc(OC)n1 |
C |
1:C 0:C 1 |
C |
8:C 10:C 1 |
| 102 |
101 |
0.90 |
CCNC(=O)c1ccccc1 |
C |
1:C 0:C 1 |
|
|
| 580 |
494 |
0.90 |
C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
F.F |
19:C 22:F 1.26:C 29:F 1 |
|
|
| 880 |
445 |
0.89 |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1 |
O |
14:C 15:O 2 |
|
|
| 523 |
506 |
0.89 |
CN1CCC2CC1Cc1ccc(O)cc12 |
C.C.C1CC1 |
1:C 0:C 1.10:C 11:C 1.15:C 16:C 1 |
CCCC.C |
9:C 8:C 1.4:C 5:C 1.18:O 19:C 1 |
| 905 |
552 |
0.89 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
O=C(O)C(O)C(O)C(=O)O |
|
|
|
| 905 |
826 |
0.89 |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1 |
O=C(O)C(O)C(O)C(=O)O |
|
|
|
| 81 |
79 |
0.89 |
C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O |
|
|
O |
12:C 23:O 1 |
| 841 |
840 |
0.89 |
CCN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
C.C |
1:C 0:C 1.1:C 2:C 1 |
C.C |
3:C 4:C 1.3:C 5:C 1 |
| 1019 |
978 |
0.89 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC |
CO |
18:C 21:O 1 |
|
|
| 63 |
61 |
0.89 |
CCC(NC(=O)CC1=CN=C2[CH]C=CC=C12)C(=O)O |
O |
1:C 19:O 1 |
CS |
2:C 1:S 1 |
| 462 |
446 |
0.89 |
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO |
CC=O |
3:O 1:C 1 |
|
|
| 809 |
796 |
0.89 |
CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1 |
Cl.Cl |
23:C 27:Cl 1.24:C 26:Cl 1 |
|
|
| 454 |
403 |
0.89 |
NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O |
C1CC1 |
3:N 2:C 1 |
C.Cc1ccc(N)cc1 |
1:N 0:C 1.13:N 14:C 1 |
| 1015 |
705 |
0.89 |
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
O |
3:C 7:O 1 |
O |
3:C 20:O 1 |
| 124 |
122 |
0.89 |
CCCC[N+](CCCC)(CCCC)CCCC |
C.C.C.C |
1:C 0:C 1.9:C 10:C 1.14:C 15:C 1.19:C 20:C 1 |
|
|
| 488 |
394 |
0.88 |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
C1CCCC1 |
5:N 3:C 1 |
|
|
| 258 |
220 |
0.88 |
CCCN(CC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 |
C.CC |
1:C 0:C 1.6:C 7:C 1 |
CCO.O.C |
3:C 2:O 1.3:C 4:O 2.8:C 10:C 1 |
| 970 |
315 |
0.88 |
CC |
C.C=Cc1c(O)ccc2c1OC1COc3cc(OC)c(OC)cc3C1C2=O |
1:C 2:C 1.1:C 3:C 1.1:C 28:O 1 |
C.C.COc1cc2c(cc1OC)C1C(=O)c3ccc(O)c(C)c3OC1CO2 |
1:C 0:C 2.1:C 2:C 1.3:C 4:C 1.3:C 28:O 1 |
| 273 |
183 |
0.88 |
CC(C)(C)C(O)C(Oc1ccccc1)n1cncn1 |
Cl |
15:C 18:Cl 1 |
c1ccccc1 |
15:C 18:C 1 |
| 72 |
69 |
0.88 |
O=C(O)Cc1c[nH]c2cccc(Cl)c12 |
Cl |
12:C 13:Cl 1 |
Cl |
2:C 14:Cl 1 |
| 633 |
601 |
0.88 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
|
|
O |
11:C 17:O 1 |
| 73 |
72 |
0.88 |
O=C(O)Cc1c[nH]c2cccc(Cl)c12 |
Cl |
6:C 11:Cl 1 |
Cl |
12:C 13:Cl 1 |
| 740 |
576 |
0.88 |
O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccc(F)cc1)CC2 |
O |
18:C 19:O 2 |
Fc1ccccc1 |
18:C 26:C 1 |
| 181 |
164 |
0.88 |
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1 |
|
|
Cl |
12:C 13:Cl 1 |
| 903 |
423 |
0.88 |
COCCc1ccc(OCC(O)CNC(C)C)cc1 |
|
|
C1CC1 |
17:C 18:C 1 |
| 832 |
377 |
0.87 |
NCCc1c[nH]c2ccccc12 |
CC=O |
3:N 1:C 1 |
|
|
| 65 |
64 |
0.87 |
CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
ccc(O)cc |
13:C 14:C 12.13:C 18:C 12 |
c[nH]c1ccccc1 |
6:C 4:C 12.6:C 25:C 12 |
| 71 |
58 |
0.87 |
OCCc1c[nH]c2ccccc12 |
|
|
O |
8:C 9:O 2 |
| 498 |
454 |
0.87 |
NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CC.NCCc1ccc(CCC(=O)O)cc1 |
2:N 1:C 1.16:C 17:N 1 |
C1CC1 |
3:N 2:C 1 |
| 840 |
358 |
0.87 |
CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl |
C.C.C |
1:C 0:C 1.3:C 4:C 1.3:C 5:C 1 |
|
|
| 76 |
74 |
0.87 |
O=C(O)Cc1c[nH]c2c(Cl)cccc12 |
Cl |
2:C 14:Cl 1 |
Cl |
7:C 11:Cl 1 |
| 865 |
680 |
0.87 |
CCn1c(=O)c2c(ncn2C)n(C)c1=O |
C |
1:C 0:C 3 |
CCC(C)=O |
5:C 4:C 1 |
| 446 |
126 |
0.87 |
CC1CCCC2C1C(=O)CC1(C)C2CCC1(O)C(=O)CO |
CCC(C)=O |
1:C 2:C 1.7:C 6:C 2 |
C=CC(C)=O |
1:C 2:C 1.7:C 6:C 2 |
| 455 |
447 |
0.87 |
NC(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1ccccc1 |
Cl |
15:C 19:Cl 1 |
C |
1:C 0:C 1 |
| 491 |
472 |
0.87 |
NC(Cc1ccc(Cl)cc1)C(=O)O |
C |
1:O 0:C 1 |
|
|
| 394 |
387 |
0.87 |
Nc1ncnc2c1ncn2C1OCCC1O |
CO.O |
1:C 0:C 1.2:C 17:O 1 |
COP(=O)(O)O |
1:C 0:C 1.2:C 17:O 1 |
| 668 |
540 |
0.86 |
NC(Cc1ccc(O)c(O)c1)C(=O)O |
C |
1:C 0:C 1 |
|
|
| 402 |
399 |
0.86 |
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O |
CC.CC |
2:C 1:C 1.9:C 10:C 1 |
|
|
| 236 |
144 |
0.86 |
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C |
|
|
CCC |
3:N 1:C 1 |
| 568 |
463 |
0.86 |
Err:Nc1ncnc2ncnc12 |
CCCCCCCC(C)O |
10:N 6:C 1 |
C1CCCC1 |
5:N 3:C 1 |
| 858 |
577 |
0.86 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
|
|
O |
13:C 17:O 1 |
| 929 |
858 |
0.86 |
O=c1c(-c2ccccc2)coc2ccccc12 |
|
|
O.O |
2:C 18:O 1.11:C 17:O 1 |
| 767 |
765 |
0.86 |
CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1 |
C=C |
2:C 1:C 1 |
C.C |
20:O 21:C 1.18:O 19:C 1 |
| 458 |
443 |
0.86 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
Cl |
9:C 12:Cl 1 |
Br |
9:C 12:Br 1 |
| 855 |
641 |
0.86 |
NC(=O)C1=C(O)CC2CC3Cc4cccc(O)c4C(=O)C3=C(O)C2(O)C1=O |
C.CNC.O |
1:C 0:C 1.26:C 28:O 1.14:C 23:N 1 |
CCC.CNC |
9:C 30:N 1.3:C 1:C 1 |
| 631 |
348 |
0.85 |
CC(N)(Cc1ccc(O)cc1)C(=O)O |
C |
12:O 13:C 1 |
|
|
| 939 |
934 |
0.85 |
Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C |
O.C |
23:O 24:C 1.5:C 6:O 2 |
C.C |
23:O 24:C 1.25:O 26:C 1 |
| 617 |
460 |
0.85 |
Clc1cccc(Cl)c1NC1=NCCN1 |
I |
9:C 13:I 1 |
|
|
| 532 |
3 |
0.85 |
Cn1c(=O)[nH]c2ncn(C)c2c1=O |
|
|
C |
12:N 13:C 1 |
| 801 |
562 |
0.85 |
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 |
|
|
O.O |
34:C 35:O 2.34:C 36:O 1 |
| 829 |
825 |
0.85 |
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 |
C |
1:C 0:C 1 |
|
|
| 70 |
48 |
0.85 |
O=C(O)CCc1c[nH]c2ccccc12 |
|
|
O |
8:C 9:O 2 |
| 176 |
129 |
0.85 |
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 |
CCC |
3:C 2:C 1 |
|
|
| 1023 |
1005 |
0.85 |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2occc(=O)c2c1O |
COc1cccc(O)c1OC |
11:C 4:C 1 |
CC1OCC(O)C(O)C1O.COc1ccccc1 |
21:C 22:C 1.6:O 5:C 1 |
| 263 |
258 |
0.84 |
CN(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 |
CCCCO.O |
5:C 4:O 1.5:C 6:O 2 |
CCC.CCC |
3:C 2:C 1.5:C 6:C 1 |
| 213 |
184 |
0.84 |
CCC(=NOCC=CCl)C1=C(O)CCCC1=O |
C1CCOCC1 |
12:C 16:C 1 |
CCSC(C)C |
12:C 13:C 1 |
| 674 |
493 |
0.84 |
CCOC(=O)Cc1ccccc1 |
CCCCC.C1COCCN1 |
6:C 7:C 1.6:C 11:C 1.16:C 17:N 1 |
CCN(CC)CCO.CCCC |
13:C 14:C 1.13:C 17:C 1.8:C 7:O 1 |
| 952 |
676 |
0.84 |
CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2 |
O |
13:C 14:O 2 |
CC=O.O |
18:C 19:O 2.3:C 1:C 1 |
| 24 |
22 |
0.84 |
CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
|
|
C.C |
1:C 0:C 1.1:C 2:C 1 |
| 77 |
58 |
0.84 |
O=C(O)Cc1c[nH]c2ccccc12 |
Cl |
12:C 13:Cl 1 |
|
|
| 484 |
448 |
0.84 |
C1=Cc2ccccc2Cc2ccccc21 |
CCCN(C)C |
6:C 5:C 2 |
CN1CCCCC1 |
5:C 4:C 2 |
| 978 |
977 |
0.83 |
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1 |
CO |
7:C 8:O 1 |
CO |
9:C 25:O 1 |
| 842 |
400 |
0.83 |
COC(=O)C1=CCCN(C)C1 |
|
|
C#C |
2:C 1:C 1 |
| 786 |
70 |
0.83 |
O=C(O)CCc1c[nH]c2ccccc12 |
N |
8:C 12:N 1 |
|
|
| 30 |
28 |
0.83 |
CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
O |
1:C 20:O 1 |
CS |
2:C 1:S 1 |
| 653 |
635 |
0.83 |
NCCc1c[nH]c2ccc(O)cc12 |
C |
1:C 0:C 1 |
C |
1:O 0:C 1 |
| 993 |
990 |
0.83 |
Cc1cc(=O)c2c(O)cccc2o1 |
CC=C(C)CO |
4:C 3:C 1.5:C 17:O 1 |
CC=C(C)C.O |
4:C 3:C 1.5:C 17:O 1 |
| 399 |
389 |
0.83 |
Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O |
|
|
C=C.C |
2:C 1:C 1.20:N 21:C 1 |
| 521 |
487 |
0.83 |
CNCCCN1c2ccccc2CCc2ccccc21 |
|
|
C.Cl |
1:N 2:C 1.18:C 21:Cl 1 |
| 594 |
446 |
0.83 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
O |
22:C 24:O 1 |
O |
22:C 23:O 2 |
| 377 |
34 |
0.82 |
CCc1c[nH]c2ccccc12 |
N |
8:C 9:N 1 |
N |
8:C 9:N 3 |
| 1022 |
921 |
0.82 |
COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1 |
CO.O.O |
6:C 10:O 1.2:C 1:O 1.18:C 22:O 1 |
O |
16:C 17:O 1 |
| 74 |
69 |
0.82 |
O=C(O)Cc1c[nH]c2c(Cl)cccc12 |
Cl |
7:C 11:Cl 1 |
Cl |
12:C 13:Cl 1 |
| 931 |
923 |
0.82 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1 |
O |
23:C 24:O 2 |
|
|
| 1017 |
438 |
0.82 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C |
CC=O |
23:O 24:C 1 |
O |
17:C 18:O 1 |
| 58 |
55 |
0.82 |
O=C(O)Cc1c[nH]c2ccccc12 |
|
|
O |
5:C 6:O 1 |
| 475 |
468 |
0.82 |
CC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12 |
C1=CCC=CC1.N |
16:C 17:C 1.16:C 23:N 1 |
CC(=O)O.CCC(N)C(=O)O |
4:C 3:O 1.20:C 21:C 1 |
| 169 |
148 |
0.82 |
CCC(C#N)(Cn1cncn1)c1ccccc1 |
Clc1ccccc1 |
8:C 9:C 1 |
CC.Cl |
2:C 1:C 1.16:C 19:Cl 1 |
| 708 |
603 |
0.82 |
CCCN(CC)C1CCc2c(O)cccc2C1 |
c1ccccc1 |
5:C 6:C 1 |
C |
5:C 6:C 1 |
| 185 |
176 |
0.82 |
CC1COC(Cn2cncn2)(c2ccccc2Cl)O1 |
Oc1ccc(Cl)cc1 |
14:C 18:O 1 |
CC.Cl |
2:C 1:C 1.16:C 20:Cl 1 |
| 680 |
605 |
0.81 |
Err:Cn1c(=O)c2ncnc2n(C)c1=O |
CCCC(C)=O.C |
6:C 5:C 1.14:N 15:C 1 |
CCC |
3:C 1:C 1 |
| 29 |
28 |
0.81 |
CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
O.O |
14:C 15:O 2.14:C 16:O 1 |
CS |
2:C 1:S 1 |
| 958 |
705 |
0.81 |
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 |
C.C.C |
21:O 22:C 1.1:O 0:C 1.19:O 20:C 1 |
O.O |
2:C 21:O 1.3:C 20:O 1 |
| 37 |
36 |
0.81 |
COc1cccc2[nH]ccc12 |
|
|
C.O |
1:C 0:C 1.1:C 2:O 2 |
| 894 |
760 |
0.81 |
CC(C)NCC(O)c1cccc(O)c1 |
O |
9:C 13:O 1 |
C.O |
1:C 3:C 1.9:C 14:O 1 |
| 284 |
248 |
0.81 |
COC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1 |
C |
1:C 0:C 1 |
C |
1:C 0:C 1 |
| 468 |
447 |
0.80 |
CC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12 |
CC(=O)O.CCC(N)C(=O)O |
4:C 3:O 1.20:C 21:C 1 |
c1ccccc1.N |
16:C 17:C 1.16:C 23:N 1 |
| 67 |
66 |
0.80 |
CC(NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O |
c1ccccc1 |
6:C 3:C 1 |
|
|
| 270 |
151 |
0.80 |
CCCC(=O)OC1=C(c2ccccc2)C(=O)OC1 |
C.C.C.CCCC.C.C |
1:C 0:C 1.3:C 4:C 1.6:C 7:C 1.11:C 12:C 1.11:C 15:C 1.23:C 25:C 1.23:C 26:C 1 |
C.C.Cl.Cl.CCCCC |
13:C 17:Cl 1.15:C 16:Cl 1.21:C 22:C 1.21:C 26:C 1.2:C 3:C 1.2:C 4:C 1 |
| 280 |
258 |
0.80 |
CNC(=O)Oc1cccc2c1OC(C)(C)C2 |
|
|
CCCCN(S)CCCC |
10:N 9:S 1 |
| 702 |
351 |
0.80 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 |
|
|
CC=O |
16:N 17:C 1 |
| 671 |
657 |
0.80 |
CN1CCC23c4c5ccc(O)c4OC2C=CCC3(O)C1C5 |
[nH]c1ccccc1.C1CC1 |
21:C 22:C 1.26:C 27:N 12.6:C 4:C 12 |
C=C.O |
2:C 1:C 1.15:C 16:O 2 |
| 26 |
25 |
0.80 |
CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O |
|
|
C.O |
6:C 7:C 1.6:C 8:O 1 |
| 90 |
84 |
0.79 |
O=C(O)c1ccc(O)c(O)c1 |
C |
1:O 0:C 1 |
|
|
| 744 |
367 |
0.79 |
O=C(OC1CCCCCC1)C(CO)c1ccccc1 |
CN.O |
2:C 1:N 1.8:C 9:O 1.7:C 9:O 1.6:C 1:N 1 |
C[N+]C |
3:C 1:N 1.6:C 1:N 1 |
| 424 |
396 |
0.79 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 |
|
|
N |
22:C 23:N 1 |
| 605 |
356 |
0.79 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
CCC |
3:C 1:C 1 |
|
|
| 357 |
16 |
0.79 |
Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O |
[N-]=[N+]=N |
6:C 11:N 1 |
O |
6:C 11:O 1 |
| 1006 |
987 |
0.79 |
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 |
O.O |
18:C 21:O 1.19:C 20:O 1 |
|
|
| 177 |
175 |
0.79 |
Cc1ccc(Cl)cc1 |
CC(C)(C)C(C)(O)Cn1cncn1 |
6:C 5:C 1 |
CC1(C)CCCC1(O)Cn1cncn1 |
6:C 5:C 1 |
| 80 |
79 |
0.79 |
C=C1CC23CC1CCC2C1OC(=O)C(C)C1C3C(=O)O |
C=CCO |
9:C 10:C 1.13:C 12:C 1 |
CCCO |
9:C 10:C 1.13:C 12:C 1 |
| 650 |
644 |
0.79 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1 |
O=[NH+][O-] |
9:C 10:N 1 |
O=[NH+][O-].CN(C)Cc1ccccc1 |
8:C 10:N 1.20:C 21:C 1 |
| 97 |
96 |
0.79 |
CNC(C)=O |
C |
1:C 0:C 1 |
|
|
| 705 |
379 |
0.78 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
O.O |
3:C 20:O 1.7:C 19:O 1 |
|
|
| 64 |
60 |
0.78 |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
c1ccc2[nH]ccc2c1 |
7:C 6:C 1 |
|
|
| 44 |
37 |
0.78 |
c1ccc2[nH]ccc2c1 |
CO |
2:C 1:O 1 |
CO |
2:C 1:O 1 |
| 986 |
919 |
0.78 |
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 |
CO |
14:C 19:O 1 |
CO.O |
15:C 19:O 1.13:C 21:O 1 |
| 403 |
394 |
0.78 |
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CN.O.Cc1ccc(N)cc1 |
2:C 1:N 1.2:C 3:O 2.13:N 14:C 1 |
O |
0:C 18:O 1 |
| 342 |
292 |
0.77 |
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1 |
CC.C.C |
16:C 17:C 1.19:C 20:C 1.2:C 1:C 1 |
Cl |
19:C 22:Cl 1 |
| 193 |
155 |
0.77 |
COC(=O)C(C)N(C(C)=O)c1c(C)cccc1C |
CO |
17:C 18:O 1 |
c1ccccc1 |
17:C 18:C 1 |
| 902 |
695 |
0.77 |
Err:CC1CC2C(Cc3cnc4cccc2c34)N(C)C1 |
C.NC(=O)OCc1ccccc1 |
16:N 17:C 1.18:C 19:N 1 |
CC.CS |
2:C 1:C 1.19:C 20:S 1 |
| 772 |
442 |
0.77 |
CCCNC(=O)NS(=O)(=O)c1ccccc1 |
C.C |
1:C 0:C 1.14:C 15:C 1 |
Cl |
13:C 16:Cl 1 |
| 886 |
569 |
0.77 |
CCOC(=O)c1ncn2c1CNC(=O)c1ccccc1-2 |
CCC.CO |
7:C 8:C 1.11:N 10:C 1.16:C 23:O 1 |
C.F |
8:N 9:C 1.14:C 21:F 1 |
| 56 |
55 |
0.76 |
O=C(O)Cc1c[nH]c2ccc(O)cc12 |
C.C |
14:O 15:C 1.1:C 0:C 1 |
|
|
| 823 |
671 |
0.76 |
Err:C1CCN2CCc3ccnc3C2C1 |
CC.cccc.C=CC(=O)OCC |
2:C 1:C 1.2:C 18:C 1.10:C 11:C 12.15:C 14:C 12.16:N 17:C 1 |
cccc.Cc1ccc(O)c(O)c1.CC1CC1.O |
8:C 30:O 1.9:C 10:C 1.20:N 21:C 1.17:C 16:C 1.25:C 28:O 1.3:C 2:C 12.4:C 5:C 12 |
| 985 |
941 |
0.76 |
CC1(C)C(=O)C2CC3=C(CCC4(C)C3=CC(=O)OC4c3ccoc3)C(C)(C2=O)C1CC(=O)O |
C |
7:O 8:C 1 |
O |
26:C 33:O 1 |
| 850 |
544 |
0.76 |
O=Cc1ccccc1 |
C1CCNCC1.OCCO |
6:C 3:N 1.11:C 17:O 1.12:C 14:O 1 |
CCNCC.CO.O |
5:C 2:N 1.10:C 15:O 1.11:C 13:O 1 |
| 52 |
50 |
0.76 |
O=Cc1c[nH]c2ccccc12 |
O |
9:C 11:O 1 |
|
|
| 704 |
434 |
0.76 |
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N |
c1ccccc1 |
6:N 3:C 1 |
Cc1ccccc1 |
7:N 6:C 1 |
| 54 |
36 |
0.76 |
c1ccc2[nH]ccc2c1 |
CC(=O)O |
4:C 3:O 1 |
CC(=O)O |
4:C 3:O 1 |
| 768 |
699 |
0.76 |
Cc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 |
F.F.F |
20:C 21:F 1.20:C 22:F 1.20:C 23:F 1 |
CC.O |
2:C 1:C 1.2:C 3:O 2 |
| 873 |
652 |
0.75 |
O=[SH](=O)c1cccc2cnccc12 |
CC1CNCCN1 |
7:S 6:N 1 |
CNCCN |
5:S 4:N 1 |
| 999 |
922 |
0.75 |
O=c1c(-c2ccccc2)coc2ccccc12 |
C=CC(C)(C)O.CC(O)C(C)(C)O.CO |
15:C 26:O 1.16:C 21:C 1.6:C 31:O 1.5:C 4:C 1.28:C 29:O 1 |
C=CC(C)(C)O.CCC(C)(C)O.O.O |
5:C 4:C 1.6:C 30:O 1.7:C 8:C 1.14:C 13:O 1.25:C 29:O 1.26:C 28:O 1 |
| 196 |
137 |
0.75 |
COCCN(C(=O)CCl)c1c(C)cccc1C |
C.C |
1:C 0:C 1.10:C 11:C 1 |
|
|
| 28 |
22 |
0.75 |
CCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O |
CS.Cl |
2:C 1:S 1.15:C 21:Cl 1 |
C |
1:C 2:C 1 |
| 816 |
590 |
0.75 |
O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1 |
FC(F)F |
4:C 6:C 1 |
Cl |
21:C 24:Cl 1 |
| 326 |
239 |
0.75 |
CNC(=O)Nc1ccc(Cl)c(Cl)c1 |
C |
1:N 2:C 1 |
CO |
1:N 13:O 1 |
| 739 |
542 |
0.75 |
CN1CCc2ccc(O)cc2C(c2ccccc2)C1 |
C.Cl.O |
1:C 0:C 1.17:C 20:O 1.18:C 19:Cl 1 |
Cl |
6:C 19:Cl 1 |
| 644 |
570 |
0.75 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1 |
O=[NH+][O-].CNCc1ccccc1 |
21:C 22:N 1.8:C 10:N 1 |
Cl.Cl |
16:C 19:Cl 1.17:C 18:Cl 1 |
| 5 |
4 |
0.75 |
COC(=O)CC(=O)OC |
|
|
C.C |
1:C 0:C 1.9:C 10:C 1 |
| 1012 |
897 |
0.75 |
O=C1C=Cc2ccccc2C1=O |
CCCO.CCCC(C)C |
5:C 1:C 1.4:C 3:O 1.18:C 15:C 1.11:C 12:C 1 |
CCC(C)(C)O |
5:C 4:C 1.6:C 17:O 1 |
| 87 |
17 |
0.74 |
O=C(O)C=Cc1ccccc1 |
|
|
O |
2:C 11:O 1 |
| 991 |
990 |
0.74 |
Cc1cc(=O)c2c(O)cc(O)cc2o1 |
CC=C(C)C.C |
4:C 3:C 1.17:O 18:C 1 |
CC=C(C)C |
4:C 3:C 1 |
| 533 |
356 |
0.74 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
C1CCCC1 |
11:C 12:C 1 |
|
|
| 40 |
39 |
0.74 |
COc1ccc2[nH]ccc2c1 |
|
|
c1ccccc1 |
6:C 3:C 1 |
| 467 |
447 |
0.74 |
CCC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12 |
CC(=O)O.CON.csc(n)N |
4:C 3:O 1.20:C 21:N 2.24:C 25:C 12.24:C 29:N 12 |
ccccc.N |
16:C 23:N 1.17:C 18:C 12.17:C 22:C 12 |
| 925 |
42 |
0.74 |
CCNc1ncnc2nc[nH]c12 |
ccco |
2:C 1:C 12.2:C 14:O 12 |
ccccc |
3:C 2:C 12.3:C 4:C 12 |
| 864 |
685 |
0.74 |
CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 |
O=c1nc2ccccc2[nH]1.Cl |
10:C 9:N 1.23:C 29:Cl 1 |
Fc1ccc(Cc2ccc(F)cc2)cc1 |
16:C 17:C 1 |
| 14 |
9 |
0.74 |
O |
CC(O)C(O)C(O)CO |
5:O 4:C 1 |
OC1CC(O)C(O)C(O)C1O |
6:O 5:C 1 |
| 942 |
941 |
0.74 |
CC1(C)CC2CCCC(C)(C2=O)C1CC(=O)O |
CC(=O)O.CCC1(C)CCC(=O)OC1c1ccoc1.C |
30:O 31:C 1.23:C 22:C 1.7:C 8:C 2.4:C 3:O 1 |
CCC1(C)C=CC(=O)OC1c1ccoc1.O.O |
10:C 11:C 1.26:C 15:C 1.26:C 33:O 1.29:C 30:O 2 |
| 992 |
984 |
0.73 |
O=c1ccc2ccccc2o1 |
C=C(C)C(O)CO |
6:C 5:O 1.16:C 17:O 1 |
CC(C)=CCO.O |
5:C 4:O 1.15:C 16:O 1 |
| 920 |
855 |
0.73 |
CC1CCCCC1 |
C=CC(=O)c1c(O)c2c(c(CC=C(C)C)c1O)OC(C)(CCC=C(C)C)C=C2.CC(C)O.C=C(C)C(=O)O.O |
24:C 25:C 1.23:C 22:O 1.31:C 32:O 1.16:C 15:C 1.18:C 19:C 1.33:C 34:O 1.33:C 14:C 1 |
ccccO.O.CN(C)C1C(O)=C(C(N)=O)C(=O)C(O)(CO)C1CO |
2:C 3:C 12.7:C 6:C 12.8:C 9:O 2.10:C 11:C 2.27:C 26:C 1 |
| 172 |
157 |
0.73 |
Clc1cccc(Cl)c1 |
CCCCC(O)Cn1cncn1 |
11:C 4:C 1 |
BrC1COC(Cn2cncn2)C1 |
2:C 8:C 1 |
| 75 |
74 |
0.73 |
O=C(O)Cc1c[nH]c2ccc(Cl)cc12 |
C |
1:C 0:C 1 |
Cl |
9:C 10:Cl 1 |
| 433 |
355 |
0.73 |
O=[SH](=O)c1cccc2c(Cl)cccc12 |
C1CNCCNC1 |
8:S 11:N 1 |
NCCCCN |
4:S 3:N 1 |
| 516 |
36 |
0.73 |
CCOc1cccc2[nH]ccc12 |
CNC(C)C.O |
5:C 4:C 1.5:C 17:O 1 |
O |
1:C 2:O 2 |
| 921 |
577 |
0.73 |
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
C.O.CO |
14:C 19:O 1.16:C 17:O 1.1:O 0:C 1 |
O |
13:C 17:O 1 |
| 822 |
514 |
0.73 |
O=C(O)c1c[nH]c2ccccc12 |
CN1C2CCCC1CC2 |
9:O 7:C 1 |
CCN1CCCCC1 |
8:O 7:C 1 |
| 1014 |
127 |
0.72 |
COc1cc(C=CC=O)ccc1O |
O |
11:C 13:O 1 |
COc1cc(C=CC(C)=O)ccc1O |
7:C 9:C 1 |
| 247 |
245 |
0.72 |
CNC(=O)NS(=O)(=O)c1ccccc1C(=O)O |
Cc(n)cc(C)n.C1COC1 |
6:C 5:N 12.6:C 7:N 12.23:O 24:C 1 |
COc(n)nc(C)n.C |
3:C 2:N 12.3:C 21:N 12.19:O 20:C 1 |
| 269 |
192 |
0.72 |
Cc1cc(C)nc(Nc2ccccc2)n1 |
|
|
CC |
2:C 1:C 3 |
| 685 |
513 |
0.72 |
NCCCCc1ccc(F)cc1 |
CCC(CC)n1c(=O)[nH]c2ccccc21.Fc1ccccc1 |
13:N 12:C 1.13:N 32:C 1.17:C 25:C 1 |
C=CC(CC)n1c(=O)[nH]c2ccccc21.O |
13:N 12:C 1.13:N 26:C 1.17:C 18:O 2 |
| 60 |
59 |
0.72 |
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O |
|
|
c1c[nH]cn1 |
12:C 13:C 1 |
| 697 |
510 |
0.72 |
N=C(N)NC(=N)Nc1ccccc1 |
|
|
Cl |
2:C 13:Cl 1 |
| 601 |
600 |
0.71 |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
O |
11:C 17:O 1 |
I |
14:C 15:I 1 |
| 519 |
377 |
0.71 |
NCCc1c[nH]c2ccccc12 |
NC=O |
5:C 6:C 1 |
|
|
| 587 |
533 |
0.71 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O |
C.c1ccoc1 |
7:C 8:C 1.1:C 0:C 1 |
C1CCCC1 |
11:C 12:C 1 |
| 765 |
542 |
0.71 |
CN1CCc2ccc(O)cc2C(c2ccccc2)C1 |
C.CO |
6:C 20:O 1.18:O 19:C 1 |
Cl |
6:C 19:Cl 1 |
| 818 |
708 |
0.71 |
CCCN(CC)C1CCc2ccccc2C1 |
C.F.O |
5:C 6:C 1.13:C 18:O 1.16:C 17:F 1 |
c1ccccc1.O |
5:C 6:C 1.20:C 21:O 1 |
| 849 |
3 |
0.71 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O |
C=Cc1cccc(Cl)c1 |
2:C 3:C 1 |
|
|
| 514 |
52 |
0.71 |
O=C(O)c1c[nH]c2ccccc12 |
CCN1CCCCC1 |
8:O 7:C 1 |
|
|
| 954 |
909 |
0.71 |
O=C1CC2CCC3CCCCC3C2O1 |
C.C.O.C |
1:C 0:C 1.5:C 6:C 1.9:C 10:O 2.11:C 12:C 1 |
C.C.C.C |
6:C 7:C 1.1:C 0:C 1.1:C 2:C 1.11:C 12:C 1 |
| 758 |
727 |
0.71 |
CNC(=O)c1cc([SH](=O)=O)ccc1OC |
CCN(C)CC.C |
6:C 5:C 1.18:S 21:C 1 |
CCN1CCCC1.N |
7:C 6:C 1.19:S 22:N 1 |
| 758 |
750 |
0.71 |
CNC(=O)c1cc([SH](=O)=O)ccc1OC |
CCN(C)CC.C |
6:C 5:C 1.18:S 21:C 1 |
CCN1CCCC1.N |
7:C 6:C 1.19:S 22:N 1 |
| 592 |
367 |
0.71 |
O=C(Cc1ccccc1)OC1CCCCCC1 |
CN.O |
2:C 1:N 1.5:C 1:N 1.12:C 19:O 1 |
C[N+]C.CO |
3:C 1:N 1.6:C 1:N 1.13:C 14:C 1 |
| 201 |
172 |
0.71 |
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl |
|
|
C.O |
1:C 0:C 1.4:C 19:O 1 |
| 881 |
546 |
0.70 |
CCNC(C)Cc1ccccc1 |
C.I |
1:C 2:C 1.10:C 13:I 1 |
C |
1:C 0:C 3 |
| 41 |
38 |
0.70 |
c1ccc2[nH]ccc2c1 |
O=[NH+][O-] |
8:C 9:N 1 |
N |
8:C 9:N 1 |
| 349 |
56 |
0.70 |
COc1ccc2[nH]ccc2c1 |
CCNC |
8:C 9:C 1.13:C 12:C 1 |
C.CC(=O)O |
2:C 3:C 1.1:C 0:C 1 |
| 366 |
64 |
0.70 |
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O |
Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
17:O 18:C 1 |
c1ccc2[nH]ccc2c1 |
15:C 16:C 1 |
| 387 |
354 |
0.70 |
OC1CCOC1n1cnc2cncnc21 |
COP(=O)(O)O.N |
1:C 0:C 1.2:C 17:O 1.9:C 10:N 1 |
O=[N+]([O-])c1ccc(CS)cc1.N.CO.O |
21:C 22:C 1.20:C 25:O 1.12:C 13:N 1.8:C 7:S 1 |
| 1002 |
964 |
0.70 |
Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(C)c1O2 |
Cl.Cl.C.C |
4:C 9:Cl 1.6:C 7:Cl 1.16:C 17:C 1.25:O 26:C 1 |
CCCC.O.CCCC.C |
17:C 18:O 2.17:C 19:C 1.27:O 28:C 1.4:C 3:C 1 |
| 868 |
864 |
0.70 |
CCn1c(=O)[nH]c2ccccc21 |
Cl.Cl |
5:C 13:Cl 1.6:C 12:Cl 1 |
CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 |
11:C 12:C 1 |
| 808 |
691 |
0.70 |
O=C1NC(=O)c2ccccc21 |
O=C1CCCC(=O)N1 |
8:N 9:C 1 |
O=C(O)CCCC(=O)O |
8:N 9:C 1 |
| 947 |
922 |
0.69 |
O=c1ccoc2ccccc12 |
CC(C)C(C)O.COc1ccc(OC)c(OC)c1 |
5:C 4:C 1.6:C 28:O 1.21:C 20:C 1.12:C 13:C 1 |
C=CC(C)(C)O.CCC(C)(C)O.Oc1ccccc1O |
5:C 4:C 1.6:C 30:O 1.7:C 8:C 1.14:C 13:O 1.18:C 22:C 1 |
| 833 |
434 |
0.69 |
N=C(N)NC(=O)c1nc(Cl)cnc1N |
C1CCCNCC1 |
7:C 4:N 1 |
Cc1ccccc1.N |
17:C 21:N 1.7:N 6:C 1 |
| 948 |
657 |
0.69 |
CN1CCC2CC1Cc1ccc(O)cc12 |
C=C(OC)C(C)=O.O.C |
4:C 5:C 1.10:C 9:C 1.17:C 19:O 1.20:O 21:C 1 |
C=C.CCC(=O)CO.O |
2:C 1:C 1.6:C 14:C 1.19:C 18:C 1.19:C 22:O 1.12:C 13:O 1 |
| 804 |
548 |
0.69 |
CCN(C)CCc1ccc(O)c(O)c1 |
COc1ccccc1OC.C.C |
3:C 4:C 1.22:O 23:C 1.24:O 25:C 1 |
C.CC |
1:C 0:C 1.4:C 5:C 1 |
| 256 |
225 |
0.69 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1 |
OCCCl |
16:C 17:O 1 |
Cl |
16:C 17:Cl 1 |
| 1026 |
910 |
0.69 |
COc1ccc(C)cc1O |
COc1ccc2c(c1)OCCC2=O |
11:C 10:C 2 |
COc1cc(O)c(C(C)=O)c(OC)c1 |
9:C 8:C 2 |
| 586 |
16 |
0.69 |
CC1OC(n2ccc(=O)[nH]c2=O)CC1O |
F.O |
3:C 15:O 1.7:C 13:F 1 |
C.O |
8:C 9:O 1.1:C 0:C 1 |
| 707 |
620 |
0.69 |
CCNCC(=O)Nc1ccccc1C |
C.C |
1:C 0:C 1.4:C 5:C 1 |
CC.C |
2:N 3:C 1.10:C 11:C 1 |
| 429 |
380 |
0.69 |
N=C(N)c1ccccc1 |
|
|
N |
2:C 9:N 1 |
| 264 |
247 |
0.69 |
O=C(Nc1ncccn1)NS(=O)(=O)c1ccccc1C(=O)O |
CO.C.CNS(C)(=O)=O.CO |
2:C 1:O 1.4:C 31:O 1.17:C 25:C 1.23:O 24:C 1 |
C.C.C1COC1 |
1:C 0:C 1.3:C 4:C 1.23:O 24:C 1 |
| 423 |
393 |
0.69 |
CCc1ccc(OCC(O)CNC(C)C)cc1 |
OCC1CC1 |
15:C 16:O 1 |
O.N |
15:C 16:O 2.15:C 17:N 1 |
| 602 |
452 |
0.69 |
NS(=O)(=O)c1ccccc1Cl |
NCN[SH](=O)=O |
4:C 9:S 1.5:C 6:N 1 |
NC=N[SH](=O)=O |
4:C 9:S 1.5:C 6:N 1 |
| 1005 |
978 |
0.68 |
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1 |
CC1OC(OCC2OCC(O)C(O)C2O)C(O)C(O)C1O |
13:O 12:C 1 |
CO.C.C |
7:C 8:O 1.20:O 21:C 1.24:O 25:C 1 |
| 198 |
133 |
0.68 |
CCSC=O |
C1CCCNCC1 |
3:C 5:N 1 |
CCNC1CCCCC1 |
9:C 2:N 1 |
| 714 |
572 |
0.68 |
O=C1Nc2ccccc2C1=Cc1ccc(O)cc1 |
C.CO.CO |
4:C 21:O 1.17:C 19:O 1.1:O 0:C 1 |
I.Br.Br |
5:C 6:I 1.11:C 17:Br 1.13:C 15:Br 1 |
| 715 |
698 |
0.68 |
CCCN1CCCC2CC=CCC21 |
cnc(n)N |
10:C 13:C 12.9:C 17:N 12 |
cn[nH] |
10:C 13:C 12.9:C 15:N 12 |
| 577 |
379 |
0.68 |
O=c1ccoc2cc(O)cc(O)c12 |
Oc1ccccc1 |
6:C 5:C 1 |
Oc1ccccc1 |
6:C 5:C 1 |
| 540 |
348 |
0.68 |
NC(Cc1ccc(O)cc1)C(=O)O |
O |
3:C 12:O 1 |
C |
1:C 0:C 1 |
| 608 |
539 |
0.68 |
c1ccc2[nH]ccc2c1 |
CC(=O)Nc1ccccc1.Br |
5:C 4:C 1.6:C 7:C 1.13:C 18:Br 1 |
CCCCCCN(CCCCCC)C(C)=O.Fc1ccccc1 |
24:C 25:C 1.16:C 15:C 1 |
| 749 |
618 |
0.68 |
CCN1CCCC1CNC(=O)c1c(O)cccc1OC |
Cl.Cl |
15:C 19:Cl 1.13:C 20:Cl 1 |
I |
15:C 18:I 1 |
| 990 |
932 |
0.68 |
CC(C)=CCc1c(O)cc2occc(=O)c2c1O |
C |
12:C 13:C 1 |
cc(O)c(cCC=C(C)C)OC |
13:C 14:C 12.23:C 22:C 12 |
| 548 |
525 |
0.67 |
CCCNCCc1ccc(O)c(O)c1 |
CCC |
3:N 4:C 1 |
C.Oc1ccccc1 |
3:C 4:C 1.1:C 0:C 1 |
| 445 |
56 |
0.67 |
Err:COc1ccc2nc(C)c(CC(=O)O)c2c1 |
Cc1ccc(Cl)cc1 |
13:N 14:C 1 |
|
|
| 51 |
50 |
0.66 |
Cc1c[nH]c2ccccc12 |
O |
9:C 10:O 1 |
O |
9:C 10:O 2 |
| 66 |
60 |
0.66 |
CCc1c[nH]c2ccccc12 |
CC(=O)NC(C)C(=O)O |
9:C 8:C 1 |
CC(N)C(=O)O.O |
6:C 5:N 1.6:C 7:O 2 |
| 584 |
578 |
0.66 |
O=Cc1cc2c(cn1)[nH]c1ccccc12 |
CN |
2:C 1:N 1 |
CO |
2:C 1:O 1 |
| 657 |
15 |
0.66 |
c1ccc(C2CCCCC2)cc1 |
C=CCN(CC)CC.O.O.O.O |
6:C 5:C 1.8:C 21:C 1.11:C 23:O 1.12:C 13:O 1.14:C 13:O 1.15:C 16:O 2.19:C 20:C 1.19:C 22:O 1 |
CCNCC=CCOCCC(N)=O |
6:C 7:C 1.24:C 9:N 1.22:C 11:C 1.21:C 15:C 1.20:C 19:N 1.3:C 19:N 1 |
| 255 |
245 |
0.66 |
COc1nc(C)nc(NC(=O)NS(C)(=O)=O)n1 |
ccscC(=O)OC |
11:C 12:C 12.11:C 15:C 12 |
cccccC(=O)OC |
11:C 12:C 12.11:C 16:C 12 |
| 435 |
126 |
0.66 |
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
C.O.F |
15:C 27:F 1.16:C 26:O 1.1:C 0:C 1 |
O |
22:C 23:O 2 |
| 994 |
933 |
0.66 |
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 |
C.COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 |
1:O 0:C 1.16:C 17:C 1 |
O.O |
3:C 8:O 1.5:C 6:O 1 |
| 409 |
126 |
0.66 |
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO |
C.O.Cl |
15:C 27:Cl 1.16:C 26:O 1.1:C 0:C 1 |
O |
22:C 23:O 2 |
| 821 |
449 |
0.66 |
CCN1c2ccccc2Sc2ccccc21 |
CN1CCCCC1.CS |
7:C 6:C 1.20:C 23:S 1 |
CN(C)C.Cl |
4:C 3:C 1.17:C 20:Cl 1 |
| 32 |
31 |
0.66 |
O=C1Cc2ccccc2N1 |
|
|
CC |
2:N 1:C 1 |
| 238 |
138 |
0.65 |
CON=C(C=O)c1ccccc1COc1ccccc1C |
CO |
19:C 21:O 1 |
C.CN |
1:C 0:C 1.20:C 22:N 1 |
| 581 |
416 |
0.65 |
CCC=C1c2ccccc2Sc2ccccc21 |
OCCN1CCNCC1.FC(F)F |
9:C 10:N 1.21:C 26:C 1 |
CNC.Cl |
3:C 1:N 1.16:C 20:Cl 1 |
| 641 |
15 |
0.65 |
CC1=C(C)CCCC1 |
CC(C)C1C(O)=C(C(N)=O)C(=O)C(O)(CO)C1C.cc.O.O.CNC |
14:C 15:O 2.16:C 17:C 2.6:C 5:C 1.12:C 11:C 12.12:C 29:O 1.9:C 10:C 12.9:C 30:N 1 |
CC(=O)Nc1ccccc1.CCNC.CCO |
20:C 19:N 1.24:C 9:N 1.6:C 4:C 1.6:C 7:C 1.11:C 10:C 1.11:C 12:C 2.15:C 14:O 1.15:C 16:C 1 |
| 733 |
548 |
0.65 |
CCCNCCc1ccc(O)c(O)c1 |
CCCCCC=CCCCCCCCC.O |
15:C 14:C 1.17:C 18:O 2 |
CCC |
3:N 4:C 1 |
| 922 |
678 |
0.65 |
Oc1ccccc1 |
CC1(C)C=Cc2c(c3c(c4c(=O)ccoc24)OC(C)(C)CC3)O1.O |
22:C 18:C 1.26:C 28:O 1 |
ccc(O)cOCc1oc2ccccc2c1C.CCNCC1CC1 |
11:C 12:C 12.9:C 20:N 1.8:C 7:C 1.17:C 18:C 1.17:C 25:C 1.16:C 15:C 12 |
| 730 |
611 |
0.65 |
c1ccc2c(c1)OCC(C1=NCCN1)O2 |
CO |
2:C 1:O 1 |
|
|
| 975 |
867 |
0.65 |
CC1CCCC2C1CCC1(C)CCCC21 |
C=CC(C)=O.O |
1:C 2:C 1.7:C 6:C 2.14:C 15:O 2 |
CC.O.CCC(C)=O |
16:C 15:C 1.10:C 11:C 2.3:C 4:O 2.2:C 1:C 2 |
| 190 |
189 |
0.65 |
CCOC(=O)CC(SP(OC)OC)C(=O)OCC |
S |
13:P 14:S 2 |
O |
13:P 14:O 2 |
| 834 |
484 |
0.65 |
C=CCCN(C)C |
c1ccc(CCc2ccccc2)cc1 |
6:C 7:C 1.6:C 20:C 1 |
C(=Cc1ccccc1)c1ccccc1 |
6:C 7:C 1.6:C 20:C 1 |
| 779 |
678 |
0.65 |
C1=NCCc2ccccc21 |
cc(=Nc1c(C)cc(C)cc1C)n(C)c=O.CO.CO |
12:C 11:C 12.15:C 28:O 1.16:C 26:O 1.21:N 22:C 12 |
oc1ccccc1.Cc1ccc(O)c(O)c1.CC1CC1.O |
9:C 10:C 1.8:C 30:O 1.6:C 4:C 12.26:C 27:O 12.25:C 28:O 1.17:C 16:C 1.20:N 21:C 1 |
| 57 |
42 |
0.64 |
CNc1ncnc2nc[nH]c12 |
C=C(C)C |
3:C 2:C 1 |
c1ccccc1 |
6:C 3:C 1 |
| 522 |
16 |
0.64 |
O=c1ncccn1C1CCC(CO)O1 |
N |
6:C 7:N 1 |
C.O.O |
6:C 11:O 1.1:C 0:C 1.15:C 16:O 2 |
| 101 |
99 |
0.64 |
NC(=O)c1ccccc1 |
CC |
2:N 1:C 1 |
|
|
| 969 |
910 |
0.64 |
COc1cc(O)c(C(C)=O)c(OC)c1 |
|
|
COc1ccc(C)cc1O |
8:C 9:C 2 |
| 283 |
269 |
0.64 |
Cc1ccnc(Nc2ccccc2)n1 |
C1CC1 |
3:C 4:C 1 |
C |
3:C 4:C 1 |
| 1025 |
910 |
0.64 |
COc1cc(O)ccc1CC=Cc1ccccc1 |
CO |
5:C 17:O 1 |
C.O.O.CO.O |
4:C 23:O 1.6:C 7:O 2.13:C 17:O 1.14:C 16:O 1.1:O 0:C 1 |
| 38 |
18 |
0.64 |
c1ccc2[nH]ccc2c1 |
N |
8:C 9:N 1 |
|
|
| 68 |
54 |
0.64 |
Err:CC(=O)Oc1cnc2ccccc12 |
CC(=O)O |
6:N 13:O 1 |
|
|
| 976 |
127 |
0.64 |
COc1cc(C=CC(C)=O)ccc1O |
COc1cc(C=CCO)ccc1O |
8:C 7:C 2 |
COc1cc(C=CC=O)ccc1O |
9:C 10:C 1 |
| 867 |
438 |
0.64 |
CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2 |
CC.O |
2:C 1:C 2.3:C 4:O 2 |
O=CCO.O |
14:C 15:C 1.22:C 24:O 1 |
| 699 |
449 |
0.64 |
CN(C)CCCN1c2ccccc2Sc2ccccc21 |
CCC=O |
4:C 2:C 1 |
Cl |
17:C 20:Cl 1 |
| 48 |
34 |
0.63 |
CCc1c[nH]c2ccccc12 |
O.O=CO |
8:C 9:O 2.8:C 10:C 1 |
N |
8:C 9:N 3 |
| 245 |
225 |
0.63 |
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1 |
COC=O |
16:C 17:C 1 |
Cl |
16:C 17:Cl 1 |
| 215 |
183 |
0.63 |
CC(C)(C)CC(Oc1ccccc1)n1cncn1 |
O.Cl |
4:C 5:O 2.16:C 19:Cl 1 |
c1ccccc1.O |
4:C 24:O 1.15:C 18:C 1 |
| 45 |
43 |
0.63 |
c1ccc2[nH]ccc2c1 |
C |
1:C 0:C 1 |
C#N |
8:C 9:C 1 |
| 347 |
222 |
0.63 |
CNC(=O)ON=C(C)CSC |
C.C.C |
1:C 0:C 1.1:C 2:C 1.1:C 3:C 1 |
C |
8:C 9:C 1 |
| 53 |
49 |
0.63 |
O=C(O)c1ccc2[nH]ccc2c1 |
|
|
|
|
| 230 |
158 |
0.63 |
CCCCc1c(C)nc(NCC)nc1O |
|
|
CN(C)[SH](=O)=O |
14:O 15:S 1 |
| 50 |
49 |
0.63 |
c1ccc2[nH]ccc2c1 |
C=O |
6:C 9:C 1 |
O=CO |
2:C 9:C 1 |
| 946 |
315 |
0.63 |
Oc1ccc2c(c1)OCCC2 |
COc1c(CC=O)ccc2c1C=CC(C)(C)O2.C.C.O |
13:C 11:C 1.18:C 19:C 1.18:C 20:C 1.17:C 26:O 1 |
C=C(C)C1Cc2c(ccc(C=O)c2O)O1.C.CO |
12:C 10:C 1.15:C 26:O 1.21:C 22:O 1.24:O 25:C 1 |
| 747 |
616 |
0.63 |
CCN1CCC(Cc2ccccc2)CC1 |
C.OCc1ccc(O)cc1 |
1:C 0:C 1.1:C 16:C 1 |
OCc1ccc(O)cc1 |
1:C 2:C 1 |
| 432 |
55 |
0.63 |
Oc1ccc2[nH]ccc2c1 |
CN1CCCCC1 |
7:C 4:C 1 |
CC(=O)O |
7:C 8:C 1 |
| 785 |
774 |
0.63 |
Cc1ccc(S(=O)(=O)NC(C)C(=O)CCl)cc1 |
CCCN |
12:C 13:C 1 |
c1ccccc1 |
12:C 13:C 1 |
| 322 |
222 |
0.63 |
CNC(=O)ON=CC(C)SC |
C |
1:C 2:C 1 |
C |
1:C 0:C 1 |
| 971 |
462 |
0.63 |
CC12CCCC1C1CC=C3CCCCC3C1CC2 |
CC=O.C.CC(=O)O.O |
3:C 1:C 1.3:C 26:O 1.4:C 26:O 1.12:C 22:O 1.15:C 16:C 1 |
COC(C)=O.O.O.C.O.C.O |
16:C 17:O 2.20:C 21:C 1.23:C 24:O 2.26:C 27:C 1.7:C 28:O 1.5:C 4:C 1.5:C 6:O 2 |
| 518 |
449 |
0.63 |
CCCN1c2ccccc2Sc2ccccc21 |
CCNCC.O |
5:C 2:N 1.7:C 8:O 2 |
CNC.Cl |
3:C 1:N 1.17:C 20:Cl 1 |
| 937 |
545 |
0.63 |
COc1cc2c(cc1OC)C(C)NCC2 |
|
|
CCC1CCC2c3cc(OC)c(OC)cc3CCN2C1 |
16:C 15:C 1 |
| 418 |
409 |
0.62 |
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 |
CCCC(O)O |
5:C 4:O 1.24:C 29:O 1 |
C.O.Cl |
1:C 0:C 1.20:C 25:O 1.15:C 27:Cl 1 |
| 966 |
779 |
0.62 |
COc1ccccc1OC |
cc1[n+](c)CCc2cc(OC)c(OC)cc2-1 |
5:C 6:C 12.18:C 17:C 12 |
CCn1ccc(=Nc2c(C)cc(C)cc2C)n(C)c1=O |
18:C 19:C 1.13:C 12:C 1 |
| 295 |
239 |
0.62 |
CON(C)C(=O)Nc1ccccc1 |
Br |
8:C 11:Br 1 |
Cl.Cl |
8:C 12:Cl 1.9:C 11:Cl 1 |
| 389 |
3 |
0.62 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O |
C=C.O=S(=O)(O)c1ccccc1 |
9:C 10:C 1.2:C 1:C 1 |
|
|
| 718 |
379 |
0.62 |
O=c1cc(-c2ccccc2)oc2ccccc12 |
CO.N |
2:C 1:O 1.18:C 19:N 1 |
O.O.O |
2:C 19:O 1.13:C 17:O 1.11:C 18:O 1 |
| 272 |
223 |
0.62 |
Cc1nn(-c2ccc(Cl)cc2)c(=O)n1C(F)F |
Cl.CS(N)(=O)=O |
6:C 12:N 1.9:C 10:Cl 1 |
CCOC(=O)C(C)Cl.F |
7:C 6:C 1.10:C 14:F 1 |
| 55 |
48 |
0.62 |
O=CCc1c[nH]c2ccccc12 |
O.O |
5:C 6:O 1.9:C 11:O 1 |
O=CO |
8:C 10:C 1 |
| 438 |
126 |
0.62 |
CC1CCCC2C1CCC1(C)C(C(=O)CO)CCC21 |
CCC(C)=O.O |
1:C 2:C 1.7:C 6:C 2.22:C 24:O 1 |
C=CC(C)=O.O.O |
1:C 2:C 1.7:C 6:C 2.22:C 23:O 2.14:C 25:O 1 |
| 972 |
21 |
0.61 |
CCCCCCCCCCCCCCCC(=O)O |
O.O.O |
11:C 12:O 1.5:C 13:O 1.4:C 14:O 1 |
CC |
2:C 1:C 1 |
| 790 |
772 |
0.61 |
Cc1ccc(S(=O)(=O)NC(N)=O)cc1 |
C1CCCNCC1 |
13:N 14:N 1 |
CCCC |
4:N 3:C 1 |
| 806 |
511 |
0.61 |
CN1C2CCC1CC(OCc1ccccc1)C2 |
O.Cl.Cl |
10:C 11:O 2.14:C 19:Cl 1.16:C 18:Cl 1 |
Clc1ccccc1 |
10:C 17:C 1 |
| 69 |
58 |
0.61 |
O=C(O)Cc1c[nH]c2ccccc12 |
Cl.Cl |
2:C 14:Cl 1.12:C 13:Cl 1 |
|
|
| 353 |
2 |
0.61 |
Nc1ccccc1C(=O)O |
c1ccccc1 |
6:N 3:C 1 |
|
|
| 229 |
101 |
0.61 |
CCNC(=O)c1ccccc1 |
CC.C |
2:N 3:C 1.11:C 12:C 1 |
|
|
| 600 |
349 |
0.61 |
COc1ccc2[nH]ccc2c1 |
CCNC(C)=O.I |
6:C 5:C 1.14:C 15:I 1 |
CCNC |
8:C 9:C 1.13:C 12:C 1 |
| 188 |
15 |
0.61 |
Cc1ccccc1C |
COC(=O)COCN(N)C(=O)N(C(=O)OC)c1ccc(OC(F)(F)F)cc1.Cl |
8:C 35:Cl 1.12:C 13:N 2.12:C 4:C 1.5:C 4:C 1 |
CC(=O)Nc1ccccc1.CCNC.CCO |
20:C 19:N 1.24:C 9:N 1.6:C 4:C 1.6:C 7:C 1.11:C 10:C 1.11:C 12:C 2.15:C 14:O 1.15:C 16:C 1 |
| 924 |
919 |
0.61 |
COc1cc(O)c2c(=O)ccoc2c1 |
cc(OC)c(c)OC |
9:C 10:C 12.14:C 13:C 12 |
COc1ccccc1 |
8:C 5:C 1 |
| 442 |
390 |
0.61 |
NC(=O)NS(=O)(=O)c1ccccc1 |
CCC.Cl |
3:N 2:C 1.13:C 16:Cl 1 |
CC=O.C1CCCCC1 |
15:N 16:C 1.3:C 1:C 1 |
| 561 |
486 |
0.61 |
CCOC(=O)C(C)(C)Oc1ccccc1 |
C.O=Cc1ccc(Cl)cc1 |
1:C 2:C 1.13:C 16:C 1 |
Cl |
12:C 15:Cl 1 |
| 760 |
621 |
0.61 |
CC(C)NCC(O)c1cccc(O)c1 |
C.O |
1:C 3:C 1.9:C 14:O 1 |
CC.O |
2:C 1:C 1.7:C 11:O 1 |
| 727 |
618 |
0.61 |
CCN1CCCC1CNC(=O)c1ccccc1OC |
N[SH](=O)=O |
13:C 19:S 1 |
O.I |
15:C 18:I 1.16:C 17:O 1 |
| 742 |
430 |
0.61 |
COc1ccccc1O |
C1CCCC1.O=C1CCCN1 |
5:C 14:C 1.8:O 9:C 1 |
CCC.C.CC1CNC(=O)N1 |
3:C 2:C 1.7:C 13:C 1.11:O 12:C 1 |
| 570 |
421 |
0.61 |
COC(=O)C1=C(C)NC(C)=CC1c1ccccc1 |
C.Cl.Cl.COC=O |
1:C 0:C 1.10:C 20:C 1.16:C 19:Cl 1.17:C 18:Cl 1 |
FC(F)F.O=[NH+][O-] |
14:C 18:N 1.9:C 10:C 1 |
| 909 |
81 |
0.60 |
CC12CCCCC1CCC1OC(=O)CC12 |
C.C.C |
1:C 0:C 1.1:C 2:C 1.11:C 12:C 1 |
C.C.CCC.C.O.O |
5:C 4:C 1.1:C 0:C 2.3:C 4:C 1.17:C 18:O 2.17:C 19:O 1.9:C 10:C 1.13:C 12:C 1.13:C 14:C 1 |
| 883 |
539 |
0.60 |
Err:CCCCNCCc1cnc2ccccc12 |
O.CCCc1ccccc1.CO |
3:C 4:O 2.11:C 26:O 1.15:N 16:C 1.25:C 24:C 1 |
CC.CCCCCC.O.Fc1ccccc1 |
2:C 1:C 1.6:N 7:C 1.13:C 14:O 2.24:C 25:C 1 |
| 622 |
348 |
0.60 |
NC(Cc1ccc(O)cc1)C(=O)O |
I |
3:C 12:I 1 |
C |
1:C 0:C 1 |
| 486 |
450 |
0.60 |
CCOC(=O)COc1ccc(Cl)cc1 |
C.C |
5:C 6:C 1.5:C 7:C 1 |
CNC |
3:C 1:N 1 |
| 682 |
382 |
0.60 |
CCCCC(=O)NCCO |
CCCC=CCCCCCCCC |
13:C 12:C 1 |
CCC=CCC=CCC=CCCCCC.O |
15:C 14:C 2.23:C 24:O 2 |
| 567 |
390 |
0.60 |
CCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 |
COc1ccc(Cl)cc1C(N)=O |
11:C 10:N 1 |
O |
1:C 2:O 2 |
| 961 |
243 |
0.60 |
Oc1cccc(O)c1 |
O=Cc1ccccc1C=O.O |
8:C 6:C 1.12:C 16:O 1.13:C 14:C 1 |
C.COc1ccc(Br)c(C)c1C=O.C.CO.C |
4:C 21:O 1.6:C 7:C 1.1:C 0:C 1.19:O 20:C 1.23:O 24:C 1 |
| 797 |
603 |
0.60 |
CCCN(C)CCC |
COc1cc(C)c(C)cc1OC |
7:C 8:C 1.7:C 15:C 1 |
CCc1ccc(O)cc1C |
7:C 8:C 1.7:C 16:C 1 |
| 495 |
15 |
0.60 |
Nc1ccccc1 |
CC1CCC2(OC1Cco)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC2C.O=CO.CN |
25:N 24:C 12.27:C 37:O 12.30:C 35:N 1.31:C 32:C 1 |
CC=CCOCCC(=O)Nc1ccccc1.CC |
9:N 8:C 1.9:N 10:C 1.22:C 11:C 1.21:C 15:C 1.20:C 19:N 1.6:C 4:C 1.6:C 7:C 1 |
| 496 |
79 |
0.60 |
CC1CC2CCC1O2 |
C.O=CO.O=CO |
1:C 12:C 1.6:C 7:C 1.6:C 8:C 1 |
C=C1CC2(CC(=O)O)CCCC1C2.C=O.O |
13:C 20:C 1.12:C 23:O 1.9:C 8:C 1.15:C 16:C 1.22:O 20:C 1 |
| 914 |
855 |
0.60 |
CC1CCC2C3C=CC(=O)CC3=CC(=O)C2C1 |
C.C.C.OCCCc1ccoc1.C.O |
12:C 14:C 1.17:C 16:C 1.17:C 25:O 1.18:C 19:C 1.22:C 24:O 1.1:C 0:C 1.1:C 2:C 1.7:C 8:C 1 |
ccccO.NC=O.O.CNC.O.O.O |
2:C 3:C 12.7:C 6:C 12.11:C 30:O 1.12:C 29:O 1.16:C 19:C 1.15:C 22:O 1.14:C 23:N 1.26:C 28:O 1 |
| 472 |
412 |
0.60 |
O=C(O)CCc1ccc(Cl)cc1 |
N |
7:C 11:N 1 |
CN |
6:C 11:C 1 |
| 596 |
15 |
0.60 |
CC1=C(C)CCCC1 |
CC1OC(O)CC(N)C1O.O=C1C=CC(=O)c2ccccc21.O.O.CC=O.O |
8:C 7:O 1.10:C 30:C 1.10:C 33:O 1.27:C 16:C 12.27:C 28:O 1.14:C 15:C 12.14:C 29:O 1 |
CC(=O)Nc1ccccc1.CCNC.CCO |
20:C 19:N 1.24:C 9:N 1.6:C 4:C 1.6:C 7:C 1.11:C 10:C 1.11:C 12:C 2.15:C 14:O 1.15:C 16:C 1 |
| 763 |
708 |
0.59 |
CCCNC1CCc2ccccc2C1 |
CCc1ccccc1O.O |
9:C 8:O 1.10:C 23:O 1 |
CCc1ccccc1.O |
3:N 4:C 1.20:C 21:O 1 |
| 980 |
671 |
0.59 |
Err:C1CCc2[nH]cccc2C1 |
CC.C=C(C)C.O.N |
2:C 1:C 2.3:C 4:C 1.12:C 13:O 2.8:C 7:C 1.8:C 17:N 1 |
[nH]c1ccccc1.Cc1ccc(O)c(O)c1.CC1CC1.O |
6:C 4:C 12.8:C 30:O 1.9:C 10:C 1.20:N 21:C 1.17:C 16:C 1.25:C 28:O 1.26:C 27:N 12 |
| 688 |
625 |
0.59 |
CCn1cc(C(=O)O)c(=O)c2ccccc21 |
OCO |
10:C 13:O 1.9:C 15:O 1 |
F.CC1CNCCN1.F |
11:C 13:F 1.10:C 14:N 1.9:C 21:F 1 |
| 335 |
292 |
0.59 |
CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1 |
C.C.C.CO |
3:C 4:C 1.1:C 0:C 1.22:C 25:O 1.23:C 24:C 1 |
Cl |
19:C 22:Cl 1 |
| 811 |
654 |
0.59 |
COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 |
|
|
F |
28:C 31:F 1 |
| 796 |
552 |
0.59 |
CN(C(=O)Cc1ccccc1)C1CCCCC1N1CCCC1 |
CCCO |
5:C 6:C 1.5:C 9:O 1 |
Cl.Cl |
19:C 23:Cl 1.20:C 22:Cl 1 |
| 360 |
90 |
0.59 |
COc1cc(C(=O)O)ccc1O |
CCCCCCCCN(CC)CC.C.CO |
18:C 26:O 1.24:O 25:C 1.13:O 12:C 1 |
|
|
| 157 |
135 |
0.59 |
Clc1ccccc1 |
Cl.BrC1COC(Cn2cncn2)C1 |
2:C 8:C 1.3:C 7:Cl 1 |
CC(C(O)Cn1cncn1)C1CC1 |
12:C 5:C 1 |
| 457 |
424 |
0.59 |
OC(c1ccccc1)c1ccccc1 |
C.Cl.CCC1CCCN1C |
1:C 0:C 1.11:C 14:Cl 1.15:O 16:C 1 |
CN1C2CCCC1CC2 |
9:O 7:C 1 |
| 753 |
671 |
0.59 |
c1cc2c([nH]1)C1CC3CCCCC3CN1CC2 |
COC=O.O.cccc |
4:C 2:C 1.24:C 23:C 12.19:C 20:C 12.17:C 18:O 1 |
Cc1ccc(O)c(O)c1.CC1CC1.O |
8:C 30:O 1.9:C 10:C 1.20:N 21:C 1.17:C 16:C 1.25:C 28:O 1 |
| 974 |
127 |
0.59 |
CC=Cc1ccccc1 |
OCO.CC(=O)O |
5:C 10:O 1.6:C 8:O 1.11:C 12:C 2 |
CO.O.COc1cc(C=CC(C)=O)ccc1O.O |
2:C 1:O 1.25:C 26:O 1.7:C 8:O 2.7:C 9:C 1 |
| 736 |
620 |
0.59 |
CC(=O)Nc1c(C)cccc1C |
COc1ccccc1OCC(O)CN1CCNCC1 |
11:C 12:N 1 |
CCNCC |
5:C 2:N 1 |
| 752 |
671 |
0.59 |
c1ccc2[nH]ccc2c1 |
CCn1cnc2ccccc2c1=O |
6:C 7:C 1.11:C 10:C 1 |
CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)CO4 |
6:C 7:C 1.26:C 25:C 1 |
| 205 |
136 |
0.58 |
FC(F)(F)c1cccc(Oc2ccccn2)c1 |
O=CNc1ccc(F)cc1 |
11:C 12:C 1 |
O=CNc1ccc(F)cc1F |
8:C 13:C 1 |
| 609 |
15 |
0.58 |
c1ccc2c(c1)CCCN2 |
O=[SH](=O)NCCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1 |
6:N 29:S 1.8:C 10:N 1 |
c1ccccc1.CCNCC=CCO.O |
15:C 14:O 1.17:C 18:O 2.19:N 3:C 1.22:C 11:C 1.24:C 9:N 1.6:C 4:C 1.6:C 7:C 1 |
| 116 |
97 |
0.58 |
CCNC(C)=O |
CC |
2:N 3:C 1 |
|
|
| 597 |
578 |
0.58 |
c1ccc2c(c1)[nH]c1cnccc12 |
C |
1:C 0:C 1 |
COC=O |
4:C 2:C 1 |
| 956 |
374 |
0.58 |
CCCOC |
O=C(O)C(O)CO.OCC(O)C(O)C(O)CO.O.O |
11:C 12:C 1.11:C 18:O 1.2:C 3:C 1.1:C 22:O 1.0:C 23:O 1 |
CC1(C)OCC(OCC(O)CO)O1.CNC |
5:C 4:C 1.5:C 6:C 1.17:C 18:N 1 |
| 545 |
422 |
0.58 |
CC1CCN2CCc3ccccc3C2C1 |
CC.COc1cc2c(cc1OC)CNCC2.CO.CO |
16:C 17:C 1.2:C 1:C 1.10:C 31:O 1.9:C 33:O 1 |
C.C.C.CCc1ccccc1.O |
1:C 0:C 1.1:C 2:C 1.1:C 3:C 1.4:C 26:O 1.18:C 17:C 1.9:C 10:C 1 |
| 344 |
320 |
0.58 |
Cc1ccc(Cl)nc1 |
N#CN=C1NCCS1 |
7:C 8:N 1 |
CNC(C)=NC#N |
7:C 5:N 1 |
| 932 |
917 |
0.58 |
O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 |
CC=C(C)C.CC=C(C)C.C |
4:C 3:C 1.14:C 15:C 1.26:O 27:C 1 |
OCC1OCC(O)C(O)C1O |
12:C 18:C 1 |
| 483 |
462 |
0.58 |
CC(=O)C1(O)CCC2CCCCC21C |
C=C(Cl)C1=CC(=O)C2CC2C1C.CC=O |
19:C 17:C 1.7:C 8:C 1.25:O 26:C 1 |
CC(=O)O.CCC1=CC(=O)CCC1C.O |
4:C 3:O 1.23:C 24:O 2.22:C 20:C 1.11:C 12:C 1 |
| 973 |
596 |
0.58 |
O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 |
CC(=O)NCCc1ccc(O)cc1.O=CO.O=CO.O.O |
12:C 10:C 1.34:C 35:O 1.20:C 32:O 1.21:C 29:C 1.22:C 26:C 1 |
CC(=O)C(C)(O)CCOC1CC(N)C(O)C(C)O1 |
12:C 11:C 1.13:C 8:C 1 |
| 536 |
530 |
0.58 |
CCOC(c1ccccc1)c1ccccc1 |
c1ccc(CCCN2CCNCC2)cc1.F.F |
15:C 12:N 1.22:C 25:F 1.29:C 32:F 1 |
CNC |
3:C 1:N 1 |
| 988 |
960 |
0.58 |
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 |
|
|
CC=O.CC=O.CC=O |
16:O 17:C 1.20:O 21:C 1.3:O 1:C 1 |
| 621 |
616 |
0.58 |
CCC(O)c1ccc(O)cc1 |
C.O.CC(C)N |
1:C 0:C 1.2:C 13:N 1.8:C 10:O 1 |
c1ccc(CC2CCNCC2)cc1 |
1:C 11:N 1 |
| 941 |
930 |
0.58 |
CC1CCCC(C)(C)C1 |
CC(=O)O.CC1(O)CCCC2(C)C1=CC(=O)OC2c1ccoc1.O.O |
3:C 4:C 1.8:C 10:C 1.31:C 32:O 2.28:C 27:C 1.29:C 30:O 2 |
CC(=O)O.CC(O)C1(C)CCCC2(C)C(c3ccoc3)OC(=O)C3OC312.CC(=O)O |
29:C 28:C 1.7:C 9:C 1.6:C 35:O 1.4:C 3:O 1 |
| 434 |
358 |
0.58 |
NC(=O)c1nc(Cl)c(N)nc1N |
N=CNCc1ccccc1 |
10:N 8:C 1 |
C.C.NCN |
1:N 0:C 1.1:N 2:C 1.13:N 14:C 2 |
| 695 |
638 |
0.58 |
c1cc2c3c(c[nH]c3c1)CCC2 |
CCCNCC(C)CSC |
7:C 6:C 1.16:C 3:N 1 |
CCC(CO)NC(=O)C(C)CNC |
10:C 9:C 2.19:C 20:N 1 |
| 311 |
276 |
0.58 |
CNC(=O)Oc1cc(C)cc(C)c1 |
C.C |
1:C 0:C 1.1:C 2:C 1 |
C |
5:C 6:C 1 |
| 876 |
751 |
0.58 |
Cc1cc(C(O)CNC(C)C)ccc1O |
Cc1ccccc1.O.N |
2:C 3:C 1.19:C 20:O 2.19:C 21:N 1 |
C.O |
1:C 3:C 1.13:C 14:O 1 |
| 756 |
414 |
0.58 |
COc1ccccc1N1CCNCC1 |
|
|
CCCCNC(=O)c1ccc2ccccc2c1 |
11:N 12:C 1 |
| 957 |
418 |
0.57 |
OC1CC2(CCCC2)CC2CCCCC12 |
C.CC.CO.C.C.O.O.O.O |
1:C 0:C 2.2:C 3:C 1.23:C 24:O 1.21:C 22:O 2.9:C 8:O 1.9:C 25:O 1.12:C 13:C 1.12:C 14:C 1.17:C 18:O 1.6:C 7:C 1.5:C 4:C 1 |
CCCC(O)O.CC(C)=O.C.C.O=CCO |
5:C 4:O 1.22:C 23:C 1.24:C 25:C 1.24:C 29:O 1.11:C 12:C 2.17:C 18:C 1.16:C 15:C 2 |
| 271 |
270 |
0.57 |
Cc1ccccc1C |
CCOC(=O)OCC1(NC=O)CCC(OC)CC1.C |
7:C 6:C 2.7:C 16:C 1.10:C 11:C 1 |
C.C.CC(C)(C)CC(=O)OCC1(OC=O)CCCC1 |
9:C 10:C 2.9:C 17:C 1.3:C 4:C 1.1:C 0:C 1 |
| 930 |
914 |
0.57 |
CCC |
CC(=O)OCCC(OC(C)=O)C1(C)CCC(O)C2(C)C1CCC1(C)C(c3ccoc3)OC(=O)C3OC312 |
30:C 29:C 1.30:C 4:C 1 |
CC1(C=CC=O)C=C(O)C(=O)C2(C)C1CCC1(C)C(c3ccoc3)CC3OC312 |
1:C 3:C 1.1:C 23:C 1 |
| 859 |
688 |
0.57 |
CCn1ccc(=O)c(C(=O)O)c1 |
ccc(n)Cc1ccccc1 |
7:C 8:C 12.19:C 18:N 12 |
cc1c(c)OCO1 |
7:C 8:C 12.12:C 11:C 12 |
| 463 |
394 |
0.57 |
Cn1cnc2c(N)ncnc21 |
CCCC |
3:C 2:C 1.3:C 4:C 1 |
OCC(O)C(O)CO |
4:C 3:C 1.4:C 15:O 1 |
| 748 |
709 |
0.57 |
Err:Cc1ncnc(=O)c1CCN1CCCCC1 |
Fc1ccc(Cc2ccc(F)cc2)cc1.ccs |
8:C 9:C 2.28:N 29:C 12.32:C 31:S 12 |
O=Cc1ccc(F)cc1.cccc |
8:C 11:C 1.22:N 23:C 12.27:C 26:C 12 |
| 582 |
45 |
0.57 |
Cc1cccc2cc[nH]c12 |
C.ccnc.cccc |
7:C 6:C 12.2:C 3:C 12.1:C 0:C 1.17:C 16:C 12.12:C 13:C 12 |
|
|
| 652 |
355 |
0.57 |
CCNS(=O)(=O)c1ccccc1 |
CN.ccnc |
2:C 1:N 1.12:C 13:C 12.17:C 16:C 12 |
CCN.ccccCl |
1:C 0:C 1.11:C 16:C 12.12:C 13:C 12 |
| 246 |
204 |
0.57 |
CNC(=O)C=C(C)OP(=O)(OC)OC |
|
|
C.CC.Cl |
7:C 17:Cl 1.2:N 3:C 1.1:C 0:C 1 |
| 1008 |
716 |
0.57 |
CNCc1ccccc1 |
|
|
C#C.C |
2:C 1:C 1.3:N 4:C 1 |
| 628 |
544 |
0.57 |
CCNCc1ccc(O)c(OC)c1 |
CCCCCC(C)C.O |
8:C 7:C 1.9:C 10:O 2 |
CC.O |
2:N 3:C 1.5:C 6:O 2 |
| 679 |
671 |
0.57 |
Err:c1ccc2nccc2c1 |
C.O=C1C=C(c2ccc(Cl)cc2Cl)C(=O)N1 |
1:N 0:C 1.3:C 10:C 1 |
CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)CO4 |
26:C 25:C 1.6:C 7:C 1 |
| 917 |
596 |
0.56 |
Oc1cccc(O)c1 |
O=cc1cc(O)c(O)cc1o.OCC1OCC(O)C(O)C1O |
9:C 8:O 12.12:C 18:C 1.14:C 15:C 12 |
CC1OCCC(N)C1O.O=C1c(cO)c(cO)C(=O)c2ccccc21.CC=O |
12:C 27:C 12.10:C 30:C 1.13:C 14:C 12.7:O 5:C 1 |
| 351 |
1 |
0.56 |
CCNC(=O)c1ccc(N)cc1 |
CCNCC.CC=O |
5:C 2:N 1.16:N 17:C 1 |
O.O |
10:C 11:O 2.10:C 12:O 1 |
| 405 |
393 |
0.56 |
CC(C)NCC(O)COc1ccccc1 |
C=CC |
3:C 2:C 1 |
CC(N)=O |
11:C 14:C 1 |
| 473 |
414 |
0.56 |
CCN1CCN(c2ccccc2)CC1 |
COc1cccc(C(N)=O)c1.Cl |
11:C 10:N 1.22:C 25:Cl 1 |
CO.CCNC(=O)c1ccc2ccccc2c1 |
13:C 14:C 1.2:C 1:O 1 |
| 508 |
229 |
0.56 |
O=Cc1ccccc1 |
CCC(=O)N1CCNCC1 |
10:C 7:N 1 |
CCNCC.C |
5:C 2:N 1.11:C 12:C 1 |
| 165 |
157 |
0.56 |
c1ccc(CCn2cncn2)cc1 |
OCc1ccccc1Cl.F |
17:C 20:F 1.7:C 6:C 1.7:C 21:O 1 |
Cl.Cl.CC(Br)CO |
3:C 7:Cl 1.5:C 6:Cl 1.8:C 9:C 1.8:C 12:O 1 |
| 431 |
414 |
0.56 |
CCN1CCN(c2ccccc2OC)CC1 |
O=C1CC2(CCCC2)CC(=O)N1 |
15:C 16:N 1 |
CCNC(=O)c1ccc2ccccc2c1 |
13:C 14:C 1 |
| 490 |
384 |
0.56 |
Oc1ccccc1O |
CCC(NC(C)=O)c1cccc(OC)c(=O)c1.CO.C.C |
7:C 6:C 1.12:C 13:C 1.11:C 23:O 1.27:O 28:C 1.25:O 26:C 1 |
CC1c2ccccc2CCN1C |
9:C 8:C 1.10:C 17:C 1 |
| 421 |
15 |
0.56 |
c1ccccc1 |
COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1.FC(F)F |
4:C 3:C 1.9:C 10:C 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 835 |
544 |
0.56 |
O=Cc1ccc(O)cc1 |
C.O=C1CCCN1 |
8:C 10:N 1.1:O 0:C 1 |
CCNCC.CO |
5:C 2:N 1.11:C 13:O 1 |
| 598 |
596 |
0.56 |
Oc1ccccc1 |
CN1CCc2cc3c(cc2C1COC=O)OCO3.CO.C |
12:C 11:C 1.16:C 21:O 1.17:C 18:C 1.23:O 24:C 1 |
CC1OCCC(N)C1O.O=C1c(cO)c(cO)C(=O)c2ccccc21.CC=O.O |
10:C 30:C 1.10:C 33:O 1.13:C 14:C 12.12:C 27:C 12.7:O 5:C 1 |
| 885 |
349 |
0.56 |
c1ccc2[nH]ccc2c1 |
CCN(C)CCc1ccccc1C |
12:C 13:C 1.11:C 10:C 1 |
CO.CCNC |
2:C 1:O 1.8:C 9:C 1.13:C 12:C 1 |
| 546 |
7 |
0.56 |
CNC(C)Cc1ccccc1 |
C#C |
2:C 1:C 1 |
O |
2:C 9:O 1 |
| 603 |
523 |
0.56 |
Oc1ccc2c(c1)CCCC2 |
CCCNCCC |
7:C 3:N 1 |
C.C.CCNCC1CC1 |
1:C 0:C 1.2:C 14:N 1.10:C 11:C 1.10:C 12:C 1 |
| 872 |
735 |
0.56 |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O |
Nc1ccc(O)cc1 |
7:C 9:N 1 |
O |
7:C 9:O 1 |
| 872 |
746 |
0.56 |
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O |
Nc1ccc(O)cc1 |
7:C 9:N 1 |
O |
7:C 9:O 1 |
| 43 |
18 |
0.56 |
c1ccc2[nH]ccc2c1 |
C#N |
8:C 9:C 1 |
|
|
| 997 |
712 |
0.56 |
CCC(=O)c1ccc(O)cc1O |
COc1ccccc1 |
1:C 2:C 1 |
Oc1ccccc1.O |
6:C 5:C 1.11:C 18:O 1 |
| 675 |
596 |
0.56 |
OC1CCCc2ccccc21 |
COc1cccc(OC)c1OC.COC=O.OCO |
12:C 4:C 1.15:C 29:O 1.16:C 27:O 1.20:C 21:C 1.25:C 23:C 1 |
CC1OCCC(N)C1O.O=Cc1ccccc1C=O.O.O.CC=O.O |
27:C 28:O 1.16:C 17:C 1.15:C 25:C 1.14:C 29:O 1.10:C 30:C 1.10:C 33:O 1.7:O 5:C 1 |
| 451 |
46 |
0.56 |
Err:c1ccc2oc[nH]c2c1 |
Cl.O |
5:C 6:Cl 1.8:C 9:O 2 |
|
|
| 795 |
678 |
0.56 |
c1ccccc1 |
Cc1scc(C(N)=O)c1NC(=O)CN1CCN(C)CC1 |
9:C 8:N 1.14:C 15:N 1 |
oc1cCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 |
3:C 27:O 12.4:C 6:C 12 |
| 500 |
15 |
0.56 |
c1ccccc1 |
CC(=O)OC1CSc2ccccc2N(CCN(C)C)C1=O.CO |
6:C 5:C 1.9:C 12:O 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 559 |
15 |
0.55 |
c1ccc2c(c1)CCN2 |
C.CCNC.C.CNC(=O)O |
6:C 4:N 1.7:N 8:C 1.1:C 0:C 1.1:C 2:C 1.12:C 15:O 1 |
cccc.CCNCC=CCOCCC=O |
3:C 2:C 12.19:N 17:C 1.6:C 7:C 1.4:C 5:C 12.24:C 9:N 1.22:C 11:C 1.21:C 15:C 1 |
| 148 |
135 |
0.55 |
CCC(Cn1cncn1)c1ccc(Cl)cc1 |
CC.C#N |
2:C 1:C 1.4:C 5:C 1 |
C1CC1.O |
1:C 2:C 1.5:C 19:O 1 |
| 427 |
202 |
0.55 |
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] |
C1CN1.O.N |
3:C 2:N 1.15:C 16:O 2.15:C 17:N 1 |
CCC(N)CC.C |
9:C 10:C 1.6:C 5:N 1 |
| 984 |
924 |
0.55 |
Err:COc1cc2occcc2cc1O |
C=C(C)C.O |
3:C 2:C 1.11:C 12:O 2 |
cc(ccO)OC.O.C |
17:O 18:C 1.15:C 16:O 2.5:C 4:C 12.6:C 7:C 12 |
| 155 |
31 |
0.55 |
c1ccccc1 |
C.C.COC(=O)C(C)NC(=O)Cc1ccccc1 |
1:C 0:C 1.5:C 6:C 1.7:C 8:N 1 |
CCNC(C)=O |
3:C 2:N 1.8:C 9:C 1 |
| 611 |
505 |
0.55 |
c1ccc2c(c1)OCCO2 |
C1=NCCN1 |
8:C 9:C 1 |
CNCCOc1c(OC)cccc1OC |
13:C 12:C 1 |
| 180 |
175 |
0.55 |
CC1(C)CCCC1(O)Cn1cncn1 |
Cc1ccc(Cl)cc1 |
5:C 6:C 2 |
Cc1ccc(Cl)cc1 |
5:C 6:C 1 |
| 910 |
729 |
0.55 |
O=C(C=Cc1ccccc1)c1ccc(O)cc1O |
C.O.CO.C.O |
1:O 0:C 1.4:C 23:O 1.21:O 22:C 1.13:C 17:O 1.14:C 16:O 1 |
CC(=O)c1c(O)c(C)c(O)c(C)c1O.C=CC(C)(C)O |
7:C 8:C 1.14:C 13:O 1.5:C 4:C 1 |
| 354 |
15 |
0.55 |
c1ccccc1 |
CSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O.O=[NH+][O-] |
2:C 27:N 1.5:C 6:C 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 200 |
177 |
0.55 |
CC(C)(C)C(O)CCc1ccc(Cl)cc1 |
c1ncnn1 |
5:C 14:N 1 |
Cn1cncn1 |
4:C 14:C 1 |
| 39 |
37 |
0.55 |
COc1ccc2[nH]ccc2c1 |
c1ccccc1 |
6:C 3:C 1 |
|
|
| 298 |
239 |
0.55 |
CNC(=O)Nc1cccc(Cl)c1 |
C.C |
1:C 0:C 1.11:N 13:C 1 |
Cl.CO |
8:C 12:Cl 1.1:N 13:O 1 |
| 303 |
299 |
0.55 |
CN(C)C(=O)Nc1ccccc1 |
|
|
Oc1ccc(Cl)cc1 |
9:C 12:O 1 |
| 173 |
129 |
0.55 |
Clc1cccc(Cl)c1 |
C=CCOCCn1ccnc1 |
11:C 4:C 1 |
c1ncn(CC2OCCO2)n1 |
2:C 8:C 1 |
| 759 |
590 |
0.55 |
CCCc1ccccc1 |
C1CCNCC1.C1CCCCC1.O |
6:C 15:C 1.6:C 21:O 1.8:C 9:N 1 |
O.F.CN1CCC(O)(c2ccc(Cl)cc2)CC1 |
7:C 10:F 1.2:C 3:O 2.0:C 11:C 1 |
| 949 |
943 |
0.55 |
CC1(C)CCCC2(C)CCCCC12 |
C=CC(C)(O)CC.C.O |
7:C 8:C 2.6:C 5:C 1.10:C 20:O 1 |
C.O |
1:C 0:C 2.3:C 14:O 1.4:C 14:O 1 |
| 281 |
15 |
0.55 |
c1ccccc1 |
C.NC(=O)c1cc(Br)nn1-c1ncccc1Cl.CNC=O.Cl |
1:C 0:C 1.3:C 27:Cl 1.5:C 23:C 1.6:C 7:N 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 638 |
609 |
0.55 |
c1ccc2[nH]ccc2c1 |
CCC(CO)NC(=O)C1C=CC(C)N(C)C1 |
11:C 10:C 1.17:C 18:C 1 |
O=S1(=O)N(CCN2CC=CCC2)c2cccc3c2N1CCC3.F |
24:C 28:F 1.19:C 16:C 1 |
| 968 |
437 |
0.55 |
Oc1ccc2c(c1)OCCC2 |
C.COc1cccc(O)c1 |
10:C 11:C 1.18:C 17:O 1.1:O 0:C 1 |
Oc1ccccc1O.O.O |
6:C 5:C 1.7:C 18:O 1.10:C 17:O 1 |
| 305 |
193 |
0.54 |
COC(=O)C(C)N(C=O)c1c(C)cccc1C |
c1ccoc1 |
15:C 17:C 1 |
COC |
15:C 17:C 1 |
| 805 |
782 |
0.54 |
N#CC(=Cc1ccc(O)cc1)C(N)=S |
O |
3:C 13:O 1 |
CC(C)C.CC(C)C |
4:C 1:C 1.15:C 18:C 1 |
| 315 |
15 |
0.54 |
Cc1ccccc1 |
C=C(C)CO.COc1cc2c(cc1OC)C(C=O)C(O)CO2 |
6:C 28:O 1.23:C 22:O 1.9:C 10:C 1.4:C 3:C 1 |
CCN1CCC2C(=CCOC3CC(=O)NCC32)C1 |
3:C 19:N 1.6:C 7:C 1.6:C 24:C 1.6:C 20:C 1 |
| 944 |
446 |
0.54 |
O=C1C=CCC2CCCCC12 |
C.C.C.C.CCc1ccoc1.O |
1:C 0:C 1.6:C 7:C 1.6:C 8:C 1.12:C 13:C 1.14:C 15:C 1.14:C 22:O 1 |
C.CC1(CC=O)CCCC1(O)C(=O)CO |
1:C 0:C 1.24:C 22:C 1.10:C 11:C 1 |
| 35 |
18 |
0.54 |
c1ccc2[nH]ccc2c1 |
Cl |
2:C 9:Cl 1 |
|
|
| 647 |
284 |
0.54 |
NC(=O)Oc1ccccc1 |
C.C.C[N+](C)C |
1:N 0:C 1.1:N 2:C 1.10:C 12:N 1 |
CCOC(N)=O.c1ccccc1 |
15:N 16:C 1.6:C 5:N 1 |
| 710 |
695 |
0.54 |
c1ccc2ncccc2c1 |
C=CC1CN2CCC1CC2CO.CO |
11:C 10:C 1.18:C 21:O 1 |
CCC.cccc[nH]c.CSC |
3:N 2:C 1.5:C 19:C 1.14:C 17:C 12.13:C 12:C 12.8:C 9:C 12 |
| 996 |
984 |
0.54 |
O=c1ccc2ccccc2o1 |
C=CC(C)(C)O |
5:C 4:C 1.15:C 16:O 1 |
CC(C)=CCO.O |
15:C 16:O 1.5:C 4:O 1 |
| 891 |
853 |
0.54 |
CCC(C)(C(N)=O)c1ccccc1 |
C.C.OC1(c2ccc(Cl)cc2)CCNCC1.ccccc |
7:C 8:N 1.28:C 29:C 12.28:C 33:C 12.1:N 0:C 1.1:N 2:C 1 |
CC(C)NC(C)C.ccccn |
4:C 3:N 1.13:C 14:C 12.13:C 18:N 12 |
| 899 |
523 |
0.54 |
c1ccc2c(c1)CCCC2 |
CCN(CC)Cc1ccccc1 |
10:C 9:C 1.10:C 20:C 1 |
C.C.CCNCC1CC1.O |
1:C 0:C 1.2:C 14:N 1.10:C 11:C 1.10:C 12:C 1.7:C 19:O 1 |
| 625 |
15 |
0.54 |
c1ccc2ncccc2c1 |
CC.O.F.CC1CNCCN1.F.O=CO |
2:N 1:C 1.4:C 22:C 1.5:C 6:O 2.11:C 13:F 1.10:C 14:N 1.9:C 21:F 1 |
c1ccccc1.CCNCC=CCO.O |
19:N 3:C 1.17:C 18:O 2.15:C 14:O 1.6:C 4:C 1.6:C 7:C 1.24:C 9:N 1.22:C 11:C 1 |
| 184 |
153 |
0.54 |
CCON=C(CC)C1=C(O)CCCC1=O |
CCl.CCSC(C)C |
6:C 7:C 2.12:C 13:C 1 |
Cc1cc(C)cc(C)c1 |
10:C 14:C 1 |
| 964 |
678 |
0.54 |
Oc1ccccc1 |
CCCCC.CCCCC(=O)c1cc(OC)cc(O)c1C(=O)O.O=CO |
5:C 4:C 1.6:C 30:C 1.9:C 26:O 1.10:C 11:O 1 |
oc1ccccc1.CCN(CCc1ccc(O)c(O)c1)CC1CC1 |
6:C 4:C 12.8:C 9:C 1.17:C 16:C 1.17:C 18:C 1.25:C 28:O 1.26:C 27:O 12 |
| 926 |
80 |
0.54 |
CC1C=CCCC1 |
C.O=C(O)CO.CC1C=CC(=O)C(C)(C)C1C.C |
1:C 0:C 1.2:C 3:C 1.22:C 23:C 1.19:C 17:C 1.7:C 6:O 1.7:C 8:C 1 |
C=C1CC(CC(=O)O)CC1CC.C.O=CO.O |
9:C 22:O 1.15:C 16:C 1.13:C 14:C 1.13:C 20:C 1.12:C 23:O 1.8:C 7:C 1.8:C 3:C 1 |
| 629 |
15 |
0.54 |
c1ccncc1 |
CCC.CC.c1ccccc1.CCCOC=O.CCSC=O |
3:C 2:C 1.4:C 23:C 1.5:C 6:C 1.9:C 10:C 1.16:C 17:C 1 |
OCC=C1CCC2C(c3ccccc3)CCN2C1.O |
15:C 14:O 1.17:C 18:O 2.19:N 3:C 1.20:C 6:C 1.21:C 22:C 1 |
| 1009 |
83 |
0.53 |
Err:c1ccc2occcc2c1 |
O.cccc |
6:C 7:O 2.8:C 9:C 12.13:C 12:C 12 |
O |
8:C 9:O 2 |
| 371 |
356 |
0.53 |
Err:O=c1[nH]cnc2ncnc12 |
COCCO.N |
10:C 11:N 1.4:N 3:C 1 |
C.C.O |
1:N 0:C 1.6:N 7:C 1.8:C 9:O 2 |
| 717 |
516 |
0.53 |
CC(C)NCC(O)COc1ccccc1 |
cccc |
12:C 13:C 12.17:C 16:C 12 |
cc[nH] |
12:C 16:N 12.13:C 14:C 12 |
| 717 |
690 |
0.53 |
CC(C)NCC(O)COc1ccccc1 |
cccc |
12:C 13:C 12.17:C 16:C 12 |
cc[nH] |
12:C 16:N 12.13:C 14:C 12 |
| 890 |
627 |
0.53 |
CN1CCC(=C2C=CCCc3ccccc32)CC1 |
O.ccs |
13:C 14:O 2.15:C 19:S 12.16:C 17:C 12 |
CCO.O.cccn.Cl |
3:C 2:O 1.3:C 4:O 2.13:C 24:Cl 1.18:C 19:C 12.23:C 22:N 12 |
| 703 |
548 |
0.53 |
Oc1ccccc1 |
CCCN1CCCCC1 |
9:C 7:C 1 |
CCCN(CC)CCC.O |
9:C 8:C 1.12:C 16:O 1 |
| 798 |
534 |
0.53 |
CC12CC=CC=C1CCC1C2CCC2(C)C1CCC2(C)O |
cn1c(n)nc2ccccc21.N |
30:C 31:N 3.3:C 4:C 12.15:C 14:N 12 |
C.cno |
1:C 0:C 3.12:C 21:C 12.11:C 23:O 12 |
| 928 |
676 |
0.53 |
CCC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C |
CCC(=O)OC.O.O |
1:C 2:C 1.15:C 18:O 1.27:C 28:O 1 |
O.O |
1:C 2:O 2.18:C 19:O 2 |
| 761 |
554 |
0.53 |
COc1cc2ncnc(N)c2cc1OC |
Clc1ccccc1 |
14:N 15:C 1 |
O=C(C1COc2ccccc2O1)N1CCNCC1 |
11:C 15:N 1 |
| 654 |
414 |
0.53 |
CCN1CCN(c2ccccc2OC)CC1 |
O=C(Nc1ccccn1)c1ccc(F)cc1 |
15:C 16:N 1 |
CCNC(=O)c1ccc2ccccc2c1 |
13:C 14:C 1 |
| 648 |
362 |
0.53 |
NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O |
N=O |
7:S 8:N 1 |
CC(=O)c1ccc(N=[N+]=[N-])cc1 |
9:S 8:C 1 |
| 896 |
381 |
0.53 |
c1ccccc1 |
[nH]c(cc=O)C(=O)O |
3:C 13:N 12.4:C 6:C 12 |
F.cc([nH])C(=O)O |
2:C 12:N 12.3:C 7:C 12.5:C 6:F 1 |
| 642 |
422 |
0.53 |
c1ccc2c(c1)CCc1ccccc1C2 |
C.N |
1:C 0:C 1.1:C 16:N 1.9:C 16:N 1 |
CN1CCC(O)(C(C)(C)C)CC1 |
9:C 8:C 1.22:C 23:C 1 |
| 642 |
555 |
0.53 |
c1ccc2c(c1)CCc1ccccc1C2 |
C.N |
1:C 0:C 1.1:C 16:N 1.9:C 16:N 1 |
CN1CCC(O)(C(C)(C)C)CC1 |
9:C 8:C 1.22:C 23:C 1 |
| 293 |
15 |
0.53 |
O |
COCC1=C(Cl)NN(C)C1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 |
8:O 7:C 2 |
C1=C2CN3CCC45c6ccccc6N6CCC(OC1)C(C2CC34)C65 |
18:O 17:C 2 |
| 1018 |
325 |
0.53 |
COc1ccc(C=CC(N)=O)cc1OC |
CCC=CC=O.CO |
9:N 10:C 1.9:N 14:C 1.17:C 21:O 1 |
CCOCC.Clc1ccccc1 |
10:C 20:C 1.14:N 15:C 1.14:N 19:C 1 |
| 950 |
86 |
0.53 |
O=C(O)c1ccc(O)cc1 |
C.O |
1:C 0:C 1.5:C 10:O 1 |
O.O |
5:C 6:O 1.3:C 8:O 1 |
| 207 |
162 |
0.53 |
COP(=S)(OC)Oc1cc(C)ncn1 |
CCNCC |
5:C 2:N 1 |
C.C.CCC |
14:C 15:C 1.1:C 0:C 1.6:C 7:C 1 |
| 569 |
15 |
0.53 |
c1ccccc1 |
CCOC(=O)c1ncnc1CN(C)C=O.F |
12:C 10:C 1.14:C 21:F 1.17:C 18:N 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 916 |
79 |
0.53 |
O=C1CCCO1 |
CCCCCCCCCCCC(=O)O.O=CO |
14:C 10:C 1.14:C 20:C 1 |
C=C1CC2(CC(=O)O)CCCC1C2.CCCO.C |
9:C 8:C 1.9:C 10:C 1.15:C 16:C 1.13:C 12:C 1.13:C 14:C 1 |
| 696 |
18 |
0.53 |
c1ccccc1 |
cccn.cccn |
2:C 1:C 12.5:C 6:C 12.10:C 9:N 12.11:C 12:N 12 |
cc[nH] |
3:C 8:N 12.4:C 6:C 12 |
| 307 |
276 |
0.53 |
CNC(=O)Oc1cc(C)cc(C)c1 |
CS |
7:C 8:S 1 |
C |
5:C 6:C 1 |
| 711 |
41 |
0.53 |
O=[N+]([O-])c1ccccc1 |
ccc(n)N1CCNCC1 |
4:C 3:N 12.9:C 0:C 12 |
cc[nH] |
2:C 6:N 12.3:C 4:C 12 |
| 615 |
15 |
0.53 |
O=C1Cc2ccccc2N1 |
C.C.CCN1CCC(C(=O)c2ccc(F)cc2)CC1 |
1:C 0:C 1.1:C 2:C 1.9:N 10:C 1 |
cccc.CCN1CCCC(=CCO)C1 |
3:C 2:C 12.4:C 5:C 12.6:C 7:C 1.6:C 24:C 1.21:C 22:C 1.15:C 14:O 1 |
| 329 |
276 |
0.52 |
CNC(=O)Oc1ccccc1C |
CC.C |
2:C 1:C 1.2:C 3:C 1 |
C.C |
1:C 0:C 1.3:C 4:C 1 |
| 539 |
391 |
0.52 |
Cc1ccccc1 |
CCCCCCN(CCCCCC)C(=O)Ccc1ccccc1[nH].F |
24:C 23:N 12.24:C 16:C 12.28:C 31:F 1 |
Ccc(C(=O)NC(CC)c1ccccc1)c1ccccc1n |
15:C 13:C 12.15:C 22:N 12 |
| 827 |
656 |
0.52 |
c1ccc(CC2=NCCN2)cc1 |
C.C.CC(C)C |
1:C 0:C 1.5:C 6:C 1.3:C 14:C 1 |
cccc |
3:C 2:C 12.8:C 9:C 12 |
| 998 |
675 |
0.52 |
Oc1ccc2c(c1)OCC1CC=CC21 |
cc(O)c(c)O.O.O |
3:C 20:O 1.14:C 17:O 1.12:C 11:C 12.7:C 8:C 12 |
COc1cccc(OC)c1OC.O.OCO |
23:C 24:O 2.12:C 4:C 1.15:C 29:O 1.16:C 27:O 1 |
| 853 |
458 |
0.52 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
C.C.NC=O.C.C |
1:C 0:C 1.1:C 2:C 1.22:C 23:C 1.22:C 24:C 1.6:C 19:C 1 |
Cl |
9:C 12:Cl 1 |
| 853 |
459 |
0.52 |
CN(C)CCC(c1ccccc1)c1ccccn1 |
C.C.NC=O.C.C |
1:C 0:C 1.1:C 2:C 1.22:C 23:C 1.22:C 24:C 1.6:C 19:C 1 |
Cl |
9:C 12:Cl 1 |
| 897 |
855 |
0.52 |
O=C1C=Cc2ccccc2C1 |
CCC(C)(C)O.O |
5:C 4:C 1.6:C 17:O 1.13:C 14:O 2 |
C.ccccO.CN(C)CC(O)=C(C=O)C(N)=O.O.O.O |
11:C 30:O 1.12:C 29:O 1.12:C 17:C 1.13:C 14:C 1.26:C 28:O 1.1:C 0:C 1.2:C 3:C 12.7:C 6:C 12 |
| 882 |
536 |
0.52 |
CCOC(c1ccc(F)cc1)c1ccc(F)cc1 |
Cc1cnc[nH]1 |
0:C 1:C 1 |
c1ccc(CCCN2CCNCC2)cc1 |
15:C 12:N 1 |
| 151 |
15 |
0.52 |
c1ccccc1 |
CCC(C)(C)C(=O)OC1=CC(=O)OC12CCCCC2.Cl.Cl |
10:C 9:C 1.13:C 17:Cl 1.15:C 16:Cl 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 466 |
211 |
0.52 |
CCOC(=O)Nc1ccccc1 |
CC[N+](C)(C)C.Cl |
6:C 5:C 3.16:C 18:Cl 1 |
C |
1:C 2:C 1 |
| 1013 |
896 |
0.52 |
O=C(O)c1ccc2ccccc2n1 |
O.O |
11:C 13:O 1.3:C 14:O 1 |
O |
6:C 7:O 2 |
| 1007 |
604 |
0.52 |
COc1ccc(C)cc1 |
COc1ccc2c(c1)OCCC2=O.O |
11:C 10:C 1.16:C 18:O 1 |
CCC.O.C.O.CCOc1ccc(OCC(=O)O)cc1 |
8:C 9:O 2.8:C 10:C 1.3:C 2:C 1.11:C 12:O 1.14:C 15:C 1 |
| 544 |
473 |
0.52 |
CCNC(=O)c1cccc(OC)c1 |
CC.O |
2:N 3:C 1.10:C 15:O 1 |
Clc1ccc(N2CCNCC2)cc1 |
12:C 13:N 1 |
| 461 |
17 |
0.52 |
O=C(O)C=Cc1ccc(O)cc1 |
CCc1ccccc1.O |
17:C 19:O 1.8:O 7:C 1 |
|
|
| 119 |
83 |
0.52 |
O=c1ccc2ccccc2o1 |
C.N |
8:C 12:N 1.1:C 0:C 1 |
|
|
| 612 |
19 |
0.52 |
O=C(O)Cc1ccccc1 |
CC(C)C.C |
4:C 3:C 1.10:C 11:C 1 |
|
|
| 194 |
137 |
0.52 |
Cc1cccc(C)c1N(C)C(=O)CCl |
c1cnnc1 |
9:C 10:N 1 |
COC |
9:C 10:C 1 |
| 395 |
12 |
0.52 |
CCCc1ccccc1 |
CCC(=O)NC=O.N |
2:C 3:C 1.2:C 8:C 1.13:C 16:N 1 |
O=CNC(=O)NC=O |
2:C 9:C 1.2:C 15:C 1 |
| 174 |
135 |
0.52 |
Cc1ccc(Cl)cc1 |
CC(C)C1CCCC1(O)Cn1cncn1 |
7:C 6:C 1 |
CCC1CC1.Cn1cncn1.O |
5:C 1:C 1.5:C 6:C 1.5:C 19:O 1 |
| 951 |
947 |
0.52 |
Err:c1ccc2occcc2c1 |
COc1ccc2c(c1)OCO2.cco.O |
8:C 7:C 1.12:C 13:C 12.16:C 15:O 12.20:C 21:O 2 |
CC(C)C(C)O.O.COc1ccc(OC)c(OC)c1 |
12:C 13:C 1.10:C 11:O 2.6:C 28:O 1.5:C 4:C 1.21:C 20:C 1 |
| 672 |
493 |
0.52 |
CCN(CC)CC |
CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 |
6:C 7:C 3 |
O=C(OCCO)C1(c2ccccc2)CCCC1 |
6:C 7:O 1 |
| 203 |
154 |
0.51 |
COP(OC)SCn1ccoc1=O |
C.S.C.ccc(c)Cl |
1:C 0:C 1.3:P 4:S 2.6:C 7:C 1.11:C 12:C 12.16:C 15:C 12 |
O.cc(Cl)cn |
2:P 3:O 2.9:C 14:N 12.10:C 11:C 12 |
| 578 |
381 |
0.51 |
c1ccc2[nH]ccc2c1 |
cnc(c)C(=O)OC |
6:C 5:C 12.14:C 15:C 12 |
F.O=CO |
5:C 6:F 1.8:C 9:C 1 |
| 232 |
187 |
0.51 |
COc1cc(OC)nc(NC(=O)NS(C)(=O)=O)n1 |
nccccC(F)(F)F |
15:C 16:C 12.15:C 20:N 12 |
CN(C)C(=O)cccccNC=O |
10:C 9:C 12.10:C 5:C 12 |
| 574 |
506 |
0.51 |
Oc1ccc2c(c1)CCC1CCCCC21 |
C.CCC=O |
1:C 0:C 1.1:C 17:C 1.14:C 15:C 1 |
CCNC.C |
10:C 1:N 1.4:C 3:C 1.18:O 19:C 1 |
| 223 |
15 |
0.51 |
c1ccccc1 |
CCOC(=O)C(C)Cl.Cl.F.Cc1nnc(=O)n1C(F)F |
7:C 6:C 1.9:C 15:N 1.10:C 14:F 1.12:C 13:Cl 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 769 |
760 |
0.51 |
CC(C)(C)NCC(O)c1ccccc1 |
Cl |
12:C 13:Cl 1 |
O.O |
9:C 14:O 1.11:C 13:O 1 |
| 469 |
52 |
0.51 |
Err:O=C(O)c1cnc2ccccc12 |
C.CC1CCN(CCNS(C)(=O)=O)CC1 |
1:N 0:C 1.12:O 13:C 1 |
|
|
| 137 |
31 |
0.51 |
c1ccccc1 |
C.C.COCCNC(=O)CCl |
1:C 0:C 1.5:C 6:C 1.7:C 8:N 1 |
CCNC(C)=O |
3:C 2:N 1.8:C 9:C 1 |
| 912 |
735 |
0.51 |
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C |
CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C.O.O |
4:C 3:C 2.18:C 19:O 2.20:C 25:O 1 |
O.O |
7:C 8:O 2.7:C 9:O 1 |
| 912 |
746 |
0.51 |
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C |
CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C.O.O |
4:C 3:C 2.18:C 19:O 2.20:C 25:O 1 |
O.O |
7:C 8:O 2.7:C 9:O 1 |
| 178 |
172 |
0.51 |
CC(Cn1cncn1)c1ccc(Cl)cc1Cl |
OC(F)(F)C(F)F |
10:C 11:O 1 |
CCC.O |
3:C 2:C 1.4:C 19:O 1 |
| 262 |
15 |
0.51 |
O=C1NCC2=C1CCCC2 |
C#CCN1C(=O)COc2cc(F)ccc21.O |
15:N 6:C 1.24:C 25:O 2 |
cccc.CCN1CCCC(=CCO)C1 |
15:C 14:O 1.21:C 22:C 1.6:C 7:C 1.6:C 24:C 1.4:C 5:C 12.3:C 2:C 12 |
| 895 |
880 |
0.51 |
Cc1c(C)n(C)c2ccccc12 |
CC.O.c1ccc2ccccc2c1 |
13:C 14:O 2.13:C 15:C 1.2:C 1:C 1 |
O=CO.O.Clc1ccccc1.CO |
3:C 4:C 1.14:C 15:O 2.14:C 16:C 1.9:C 23:O 1 |
| 331 |
320 |
0.51 |
Cc1ccc(Cl)nc1 |
O=[N+]([O-])NC1=NCCN1 |
7:C 8:N 1 |
CNC(C)=NC#N |
7:C 5:N 1 |
| 817 |
333 |
0.51 |
CNc1nc2ccccc2s1 |
CCOc1cccc(CN2CCCCC2)c1 |
16:C 15:C 1 |
CN.O.C |
2:C 1:N 1.2:C 3:O 2.4:N 5:C 1 |
| 531 |
501 |
0.50 |
c1ccc(Cc2ccccc2)cc1 |
NC(=O)NC=O |
6:C 13:C 1.6:C 18:N 1 |
N=C([O-])NC=O |
6:C 13:C 1.6:C 17:N 1 |
| 659 |
15 |
0.50 |
c1ccccc1 |
C.CC1NC(=O)c2cc(S(=O)ON)c(Cl)cc2N1 |
1:C 0:C 1.6:C 7:N 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 369 |
16 |
0.50 |
NC1CC(O)C(CO)O1 |
cnc(N)nc=O.O |
3:C 14:O 1.5:N 6:C 12.5:N 11:C 12 |
cc(C)c(=O)[nH]c=O |
3:N 2:C 12.3:N 12:C 12 |
| 557 |
15 |
0.50 |
c1ccc2[nH]ccc2c1 |
CC.CCOC(CC)CC(=O)O |
2:C 1:C 1.18:C 11:C 1.7:C 8:C 1 |
CCN1CCC2CC(CC=O)OCC=C2C1 |
19:N 17:C 1.20:C 21:C 1.6:C 7:C 1.6:C 24:C 1 |
| 955 |
924 |
0.50 |
Err:Oc1cccc2occcc12 |
C.O.cco.CO |
1:O 0:C 1.6:C 7:O 2.10:C 16:O 1.11:C 15:O 12.12:C 13:C 12 |
CO.cc(OC)c(c)OC.O |
15:C 16:O 2.14:C 13:C 12.9:C 10:C 12.2:C 1:O 1 |
| 447 |
15 |
0.50 |
c1ccccc1 |
CC1=C(C(=O)O)N2C(=O)C(NC(=O)CN)C2SC1 |
17:C 16:C 1 |
O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54 |
3:C 19:N 1.4:C 6:C 1 |
| 618 |
560 |
0.50 |
CCNC(=O)c1c(O)cccc1OC |
CCCNCC.I |
6:C 5:C 1.6:C 2:N 1.15:C 18:I 1 |
CC.CCN(C)CC.Cl |
13:C 14:C 1.13:C 19:C 1.4:C 22:Cl 1.2:C 1:C 1 |
| 884 |
590 |
0.50 |
CC(=O)c1ccccc1 |
CN1CCCCC1CC(O)c1ccccc1 |
7:C 6:C 1 |
CCN1CCC(O)(c2ccc(Cl)cc2)CC1.F |
1:C 0:C 1.7:C 10:F 1 |